2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid

C21H14ClNO3 — CID 135020646

IUPAC2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C21H14ClNO3/c22-16-10-11-19(18(12-16)20(24)14-6-2-1-3-7-14)23-13-15-8-4-5-9-17(15)21(25)26/h1-13H,(H,25,26)/b23-13+
InChIKeyJEDPMHAEWFPVPO-YDZHTSKRSA-N
MW363.80 g/mol
LogP5.02
Rot. Bonds5

About 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid

2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid (PubChem CID 135020646) has the molecular formula C21H14ClNO3 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid
PubChem CID135020646
Molecular FormulaC21H14ClNO3
Molecular Weight363.80 g/mol
Exact Mass363.07
IUPAC Name2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C21H14ClNO3/c22-16-10-11-19(18(12-16)20(24)14-6-2-1-3-7-14)23-13-15-8-4-5-9-17(15)21(25)26/h1-13H,(H,25,26)/b23-13+
InChIKeyJEDPMHAEWFPVPO-YDZHTSKRSA-N
XLogP5.02
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid?
The IUPAC name of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid (CID 135020646) is 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid?
The canonical SMILES for 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid?
The InChIKey is JEDPMHAEWFPVPO-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H14ClNO3/c22-16-10-11-19(18(12-16)20(24)14-6-2-1-3-7-14)23-13-15-8-4-5-9-17(15)21(25)26/h1-13H,(H,25,26)/b23-13+.
What are the key properties of 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid?
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid has a molecular weight of 363.80 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyl-4-chlorophenyl)iminomethyl]benzoic acid is sourced from PubChem (CID 135020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).