2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid

C27H20ClNO3 — CID 11648353

IUPAC2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1CN(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H20ClNO3/c28-21-16-14-19(15-17-21)26(30)29(22-9-2-1-3-10-22)18-20-8-4-5-11-23(20)24-12-6-7-13-25(24)27(31)32/h1-17H,18H2,(H,31,32)
InChIKeyBPIGAXPKDFOFGT-UHFFFAOYSA-N
MW441.91 g/mol
LogP6.55
Rot. Bonds6

About 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid

2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid (PubChem CID 11648353) has the molecular formula C27H20ClNO3 and a molecular weight of 441.91 g/mol. Its IUPAC name is 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
PubChem CID11648353
Molecular FormulaC27H20ClNO3
Molecular Weight441.91 g/mol
Exact Mass441.11
IUPAC Name2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1CN(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H20ClNO3/c28-21-16-14-19(15-17-21)26(30)29(22-9-2-1-3-10-22)18-20-8-4-5-11-23(20)24-12-6-7-13-25(24)27(31)32/h1-17H,18H2,(H,31,32)
InChIKeyBPIGAXPKDFOFGT-UHFFFAOYSA-N
XLogP6.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid (CID 11648353) is 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1CN(C(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
The InChIKey is BPIGAXPKDFOFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO3/c28-21-16-14-19(15-17-21)26(30)29(22-9-2-1-3-10-22)18-20-8-4-5-11-23(20)24-12-6-7-13-25(24)27(31)32/h1-17H,18H2,(H,31,32).
What are the key properties of 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid has a molecular weight of 441.91 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 11648353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).