2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid

C22H18O5 — CID 46886214

IUPAC2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid
SMILESO=C1/C(=C\c2ccccc2C(=O)O)CCC/C1=C\c1ccccc1C(=O)O
InChIInChI=1S/C22H18O5/c23-20-16(12-14-6-1-3-10-18(14)21(24)25)8-5-9-17(20)13-15-7-2-4-11-19(15)22(26)27/h1-4,6-7,10-13H,5,8-9H2,(H,24,25)(H,26,27)/b16-12-,17-13+
InChIKeyKKKPEJGFUJRWJP-RFTYBOQRSA-N
MW362.38 g/mol
LogP4.30
Rot. Bonds4

About 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid

2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid (PubChem CID 46886214) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid
PubChem CID46886214
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid
SMILESO=C1/C(=C\c2ccccc2C(=O)O)CCC/C1=C\c1ccccc1C(=O)O
InChIInChI=1S/C22H18O5/c23-20-16(12-14-6-1-3-10-18(14)21(24)25)8-5-9-17(20)13-15-7-2-4-11-19(15)22(26)27/h1-4,6-7,10-13H,5,8-9H2,(H,24,25)(H,26,27)/b16-12-,17-13+
InChIKeyKKKPEJGFUJRWJP-RFTYBOQRSA-N
XLogP4.30
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]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 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid (CID 46886214) is 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid is O=C1/C(=C\c2ccccc2C(=O)O)CCC/C1=C\c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid?
The InChIKey is KKKPEJGFUJRWJP-RFTYBOQRSA-N. The full InChI is InChI=1S/C22H18O5/c23-20-16(12-14-6-1-3-10-18(14)21(24)25)8-5-9-17(20)13-15-7-2-4-11-19(15)22(26)27/h1-4,6-7,10-13H,5,8-9H2,(H,24,25)(H,26,27)/b16-12-,17-13+.
What are the key properties of 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid?
2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid has a molecular weight of 362.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid is sourced from PubChem (CID 46886214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).