2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid

C18H18ClNO3 — CID 16770662

IUPAC2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(19)10-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)
InChIKeyORQXRTACBFCKCS-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.59
Rot. Bonds3

About 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid

2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid (PubChem CID 16770662) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid
PubChem CID16770662
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(19)10-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)
InChIKeyORQXRTACBFCKCS-UHFFFAOYSA-N
XLogP4.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic 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 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid (CID 16770662) is 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid?
The InChIKey is ORQXRTACBFCKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(19)10-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid?
2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid has a molecular weight of 331.80 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 16770662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).