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

C27H20ClNO3 — CID 11503630

IUPAC4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN(C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H20ClNO3/c28-24-16-14-22(15-17-24)26(30)29(25-4-2-1-3-5-25)18-19-6-8-20(9-7-19)21-10-12-23(13-11-21)27(31)32/h1-17H,18H2,(H,31,32)
InChIKeyHCWWRYQOCWODNU-UHFFFAOYSA-N
MW441.91 g/mol
LogP6.55
Rot. Bonds6

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

4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid (PubChem CID 11503630) has the molecular formula C27H20ClNO3 and a molecular weight of 441.91 g/mol. Its IUPAC name is 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
PubChem CID11503630
Molecular FormulaC27H20ClNO3
Molecular Weight441.91 g/mol
Exact Mass441.11
IUPAC Name4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CN(C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H20ClNO3/c28-24-16-14-22(15-17-24)26(30)29(25-4-2-1-3-5-25)18-19-6-8-20(9-7-19)21-10-12-23(13-11-21)27(31)32/h1-17H,18H2,(H,31,32)
InChIKeyHCWWRYQOCWODNU-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 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid (CID 11503630) is 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CN(C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
The InChIKey is HCWWRYQOCWODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO3/c28-24-16-14-22(15-17-24)26(30)29(25-4-2-1-3-5-25)18-19-6-8-20(9-7-19)21-10-12-23(13-11-21)27(31)32/h1-17H,18H2,(H,31,32).
What are the key properties of 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid?
4-[4-[(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 4-[4-[(N-(4-chlorobenzoyl)anilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 11503630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).