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A93 : Summary

Code

A93

One-letter code

X

Molecule name

4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate

Systematic names

ProgramVersionName
ACDLabs 10.04 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
OpenEye OEToolkits 1.5.0 (4-fluorophenyl) 3-[(E)-2-(4-hydroxy-3,5-dimethyl-phenyl)ethenyl]benzoate

Formula

C23 H19 F O3

Formal charge

0

Molecular weight

362.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3ccc(OC(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc3
SMILES CACTVS 3.341 Cc1cc(C=Cc2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F
Canonical SMILES CACTVS 3.341 Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C(=O)Oc3ccc(cc3)F

IUPAC InChI

InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+

IUPAC InChI key

YDSMVVNYVJZDET-VOTSOKGWSA-N
A93

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-26

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned