4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid

C22H18ClNO4 — CID 23498215

IUPAC4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18ClNO4/c23-19-2-1-3-20(12-19)24(13-15-4-8-17(9-5-15)21(25)26)14-16-6-10-18(11-7-16)22(27)28/h1-12H,13-14H2,(H,25,26)(H,27,28)
InChIKeyWZUKFHLYRRVRCD-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.94
Rot. Bonds7

About 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid

4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid (PubChem CID 23498215) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid
PubChem CID23498215
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18ClNO4/c23-19-2-1-3-20(12-19)24(13-15-4-8-17(9-5-15)21(25)26)14-16-6-10-18(11-7-16)22(27)28/h1-12H,13-14H2,(H,25,26)(H,27,28)
InChIKeyWZUKFHLYRRVRCD-UHFFFAOYSA-N
XLogP4.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid (CID 23498215) is 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid?
The InChIKey is WZUKFHLYRRVRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-19-2-1-3-20(12-19)24(13-15-4-8-17(9-5-15)21(25)26)14-16-6-10-18(11-7-16)22(27)28/h1-12H,13-14H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid?
4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid has a molecular weight of 395.84 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-carboxyphenyl)methyl]-3-chloroanilino]methyl]benzoic acid is sourced from PubChem (CID 23498215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).