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

C29H20ClNO3 — CID 51033997

IUPAC3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIInChI=1S/C29H20ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17H,18H2,(H,33,34)/b27-26+
InChIKeyBPBOVHROVFJFAH-CYYJNZCTSA-N
MW465.94 g/mol
LogP6.54
Rot. Bonds5

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

3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid (PubChem CID 51033997) has the molecular formula C29H20ClNO3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
PubChem CID51033997
Molecular FormulaC29H20ClNO3
Molecular Weight465.94 g/mol
Exact Mass465.11
IUPAC Name3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
InChIInChI=1S/C29H20ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17H,18H2,(H,33,34)/b27-26+
InChIKeyBPBOVHROVFJFAH-CYYJNZCTSA-N
XLogP6.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 56.54
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]-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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid (CID 51033997) is 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1.
What is the InChIKey of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
The InChIKey is BPBOVHROVFJFAH-CYYJNZCTSA-N. The full InChI is InChI=1S/C29H20ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17H,18H2,(H,33,34)/b27-26+.
What are the key properties of 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid?
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid has a molecular weight of 465.94 g/mol, XLogP of 6.54, 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]-2-oxoindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51033997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).