4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid

C23H18Cl2FNO3 — CID 123917654

IUPAC4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid
SMILESCc1cc(-c2cc(C(=O)O)ccc2Cl)ccc1CN(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C23H18Cl2FNO3/c1-13-10-14(17-11-15(23(29)30)8-9-18(17)24)6-7-16(13)12-27(2)22(28)21-19(25)4-3-5-20(21)26/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyXEPDGHQRPMXWML-UHFFFAOYSA-N
MW446.31 g/mol
LogP6.08
Rot. Bonds5

About 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid

4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid (PubChem CID 123917654) has the molecular formula C23H18Cl2FNO3 and a molecular weight of 446.31 g/mol. Its IUPAC name is 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid
PubChem CID123917654
Molecular FormulaC23H18Cl2FNO3
Molecular Weight446.31 g/mol
Exact Mass445.06
IUPAC Name4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid
SMILESCc1cc(-c2cc(C(=O)O)ccc2Cl)ccc1CN(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C23H18Cl2FNO3/c1-13-10-14(17-11-15(23(29)30)8-9-18(17)24)6-7-16(13)12-27(2)22(28)21-19(25)4-3-5-20(21)26/h3-11H,12H2,1-2H3,(H,29,30)
InChIKeyXEPDGHQRPMXWML-UHFFFAOYSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]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-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid (CID 123917654) is 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid is Cc1cc(-c2cc(C(=O)O)ccc2Cl)ccc1CN(C)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid?
The InChIKey is XEPDGHQRPMXWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FNO3/c1-13-10-14(17-11-15(23(29)30)8-9-18(17)24)6-7-16(13)12-27(2)22(28)21-19(25)4-3-5-20(21)26/h3-11H,12H2,1-2H3,(H,29,30).
What are the key properties of 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid?
4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid has a molecular weight of 446.31 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid is sourced from PubChem (CID 123917654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).