2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid

C26H21NO3 — CID 118191081

IUPAC2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C26H21NO3/c1-16-12-13-21(26(29)30)17(2)24(16)27-25(28)23-15-20(18-8-4-3-5-9-18)14-19-10-6-7-11-22(19)23/h3-15H,1-2H3,(H,27,28)(H,29,30)
InChIKeyDAKJLCAYRKDWAQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP6.07
Rot. Bonds4

About 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid

2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid (PubChem CID 118191081) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
PubChem CID118191081
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIInChI=1S/C26H21NO3/c1-16-12-13-21(26(29)30)17(2)24(16)27-25(28)23-15-20(18-8-4-3-5-9-18)14-19-10-6-7-11-22(19)23/h3-15H,1-2H3,(H,27,28)(H,29,30)
InChIKeyDAKJLCAYRKDWAQ-UHFFFAOYSA-N
XLogP6.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[3-(4-Phenylphenyl)propanamido]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid (CID 118191081) is 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12.
What is the InChIKey of 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
The InChIKey is DAKJLCAYRKDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-16-12-13-21(26(29)30)17(2)24(16)27-25(28)23-15-20(18-8-4-3-5-9-18)14-19-10-6-7-11-22(19)23/h3-15H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid?
2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 118191081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).