4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid

C26H24N2O3 — CID 177372379

IUPAC4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H24N2O3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)28-25(31)27-19-10-8-18(9-11-19)24(29)30/h3-14,16H,15H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyVVHNZDFHHDMKRJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.14
Rot. Bonds4

About 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid (PubChem CID 177372379) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
PubChem CID177372379
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H24N2O3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)28-25(31)27-19-10-8-18(9-11-19)24(29)30/h3-14,16H,15H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyVVHNZDFHHDMKRJ-UHFFFAOYSA-N
XLogP6.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 15837819
4-[[8-(furan-3-yl)-5,5-dimethyl-6H-naphthalene-2-carbonyl]amino]benzoic acid
CID 15837821
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
CID 69195071
4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70148737
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
CID 69197464
4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 18353472
2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 70347469
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
CID 21307497

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid (CID 177372379) is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
The InChIKey is VVHNZDFHHDMKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)28-25(31)27-19-10-8-18(9-11-19)24(29)30/h3-14,16H,15H2,1-2H3,(H,29,30)(H2,27,28,31).
What are the key properties of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 177372379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).