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

C26H23NO3 — CID 15485314

IUPAC4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAGMRCLOVOPVYJL-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.75
Rot. Bonds4

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

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid (PubChem CID 15485314) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
PubChem CID15485314
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAGMRCLOVOPVYJL-UHFFFAOYSA-N
XLogP5.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
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-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
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-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
CID 19034467
5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
CID 21307497
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
N-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid (CID 15485314) is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid?
The InChIKey is AGMRCLOVOPVYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid?
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 5.75, 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-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 15485314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).