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

C24H27NO3 — CID 54053642

IUPAC4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)C1=CCC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C24H27NO3/c1-23(2,3)19-12-13-24(4,5)20-11-8-16(14-18(19)20)21(26)25-17-9-6-15(7-10-17)22(27)28/h6-12,14H,13H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyLURNIUVQJBWQGV-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.75
Rot. Bonds3

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

4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 54053642) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
PubChem CID54053642
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)C1=CCC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C24H27NO3/c1-23(2,3)19-12-13-24(4,5)20-11-8-16(14-18(19)20)21(26)25-17-9-6-15(7-10-17)22(27)28/h6-12,14H,13H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyLURNIUVQJBWQGV-UHFFFAOYSA-N
XLogP5.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
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)carbamoyl]benzoic acid
CID 15485314
5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
CID 21307497
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid
CID 10177699
4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoic acid
CID 18876241
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014

Frequently Asked Questions

What is the IUPAC name of 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid (CID 54053642) is 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid is CC(C)(C)C1=CCC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is LURNIUVQJBWQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-23(2,3)19-12-13-24(4,5)20-11-8-16(14-18(19)20)21(26)25-17-9-6-15(7-10-17)22(27)28/h6-12,14H,13H2,1-5H3,(H,25,26)(H,27,28).
What are the key properties of 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid?
4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 54053642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).