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

C28H27NO3 — CID 177372376

IUPAC4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C28H27NO3/c1-18-4-8-20(9-5-18)23-14-15-28(2,3)25-13-12-22(16-24(23)25)26(30)29-17-19-6-10-21(11-7-19)27(31)32/h4-14,16H,15,17H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyVYUYSPPENRCFRD-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.74
Rot. Bonds5

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

4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 177372376) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid
PubChem CID177372376
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C28H27NO3/c1-18-4-8-20(9-5-18)23-14-15-28(2,3)25-13-12-22(16-24(23)25)26(30)29-17-19-6-10-21(11-7-19)27(31)32/h4-14,16H,15,17H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyVYUYSPPENRCFRD-UHFFFAOYSA-N
XLogP5.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid (CID 177372376) is 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc32)cc1.
What is the InChIKey of 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VYUYSPPENRCFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-4-8-20(9-5-18)23-14-15-28(2,3)25-13-12-22(16-24(23)25)26(30)29-17-19-6-10-21(11-7-19)27(31)32/h4-14,16H,15,17H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid?
4-[[[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.74, 5 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]methyl]benzoic acid is sourced from PubChem (CID 177372376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).