4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid

C18H12ClNO3 — CID 686512

IUPAC4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H12ClNO3/c19-14-5-1-12(2-6-14)17-10-9-16(23-17)11-20-15-7-3-13(4-8-15)18(21)22/h1-11H,(H,21,22)/b20-11+
InChIKeyHDHPZPZPKPXGOT-RGVLZGJSSA-N
MW325.75 g/mol
LogP5.05
Rot. Bonds4

About 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid

4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid (PubChem CID 686512) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid
PubChem CID686512
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H12ClNO3/c19-14-5-1-12(2-6-14)17-10-9-16(23-17)11-20-15-7-3-13(4-8-15)18(21)22/h1-11H,(H,21,22)/b20-11+
InChIKeyHDHPZPZPKPXGOT-RGVLZGJSSA-N
XLogP5.05
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.75
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]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 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid (CID 686512) is 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid?
The InChIKey is HDHPZPZPKPXGOT-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H12ClNO3/c19-14-5-1-12(2-6-14)17-10-9-16(23-17)11-20-15-7-3-13(4-8-15)18(21)22/h1-11H,(H,21,22)/b20-11+.
What are the key properties of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid?
4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid has a molecular weight of 325.75 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 686512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).