4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid

C27H25NO3 — CID 10835443

IUPAC4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C27H25NO3/c1-17-4-6-18(7-5-17)22-14-15-27(2,3)24-13-10-20(16-23(22)24)25(29)28-21-11-8-19(9-12-21)26(30)31/h4-14,16H,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyWSQCBOJFDSJLNS-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.06
Rot. Bonds4

About 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid

4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid (PubChem CID 10835443) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid
PubChem CID10835443
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C27H25NO3/c1-17-4-6-18(7-5-17)22-14-15-27(2,3)24-13-10-20(16-23(22)24)25(29)28-21-11-8-19(9-12-21)26(30)31/h4-14,16H,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyWSQCBOJFDSJLNS-UHFFFAOYSA-N
XLogP6.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]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-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid (CID 10835443) is 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1.
What is the InChIKey of 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid?
The InChIKey is WSQCBOJFDSJLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-17-4-6-18(7-5-17)22-14-15-27(2,3)24-13-10-20(16-23(22)24)25(29)28-21-11-8-19(9-12-21)26(30)31/h4-14,16H,15H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid?
4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 10835443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).