3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid

C29H19ClFNO3 — CID 51034207

IUPAC3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccc(F)cc32)c1
InChIInChI=1S/C29H19ClFNO3/c30-22-11-9-20(10-12-22)26(19-6-2-1-3-7-19)27-24-14-13-23(31)16-25(24)32(28(27)33)17-18-5-4-8-21(15-18)29(34)35/h1-16H,17H2,(H,34,35)/b27-26+
InChIKeyWMWIENICARWCGM-CYYJNZCTSA-N
MW483.93 g/mol
LogP6.68
Rot. Bonds5

About 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid

3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51034207) has the molecular formula C29H19ClFNO3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51034207
Molecular FormulaC29H19ClFNO3
Molecular Weight483.93 g/mol
Exact Mass483.10
IUPAC Name3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccc(F)cc32)c1
InChIInChI=1S/C29H19ClFNO3/c30-22-11-9-20(10-12-22)26(19-6-2-1-3-7-19)27-24-14-13-23(31)16-25(24)32(28(27)33)17-18-5-4-8-21(15-18)29(34)35/h1-16H,17H2,(H,34,35)/b27-26+
InChIKeyWMWIENICARWCGM-CYYJNZCTSA-N
XLogP6.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
CID 177422444
3-[[5-chloro-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]propylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 75596816
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid (CID 51034207) is 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccc(F)cc32)c1.
What is the InChIKey of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is WMWIENICARWCGM-CYYJNZCTSA-N. The full InChI is InChI=1S/C29H19ClFNO3/c30-22-11-9-20(10-12-22)26(19-6-2-1-3-7-19)27-24-14-13-23(31)16-25(24)32(28(27)33)17-18-5-4-8-21(15-18)29(34)35/h1-16H,17H2,(H,34,35)/b27-26+.
What are the key properties of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 483.93 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51034207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).