8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid

C27H33NO4 — CID 58526808

IUPAC8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
SMILESCc1ccc(C(=O)CC2CCCCC2)c2c(C(=O)O)ccc(C(=O)NC3CCCCC3)c12
InChIInChI=1S/C27H33NO4/c1-17-12-13-20(23(29)16-18-8-4-2-5-9-18)25-22(27(31)32)15-14-21(24(17)25)26(30)28-19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,28,30)(H,31,32)
InChIKeyVOTWCLLJFRQSEX-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.06
Rot. Bonds6

About 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid

8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid (PubChem CID 58526808) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
PubChem CID58526808
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
SMILESCc1ccc(C(=O)CC2CCCCC2)c2c(C(=O)O)ccc(C(=O)NC3CCCCC3)c12
InChIInChI=1S/C27H33NO4/c1-17-12-13-20(23(29)16-18-8-4-2-5-9-18)25-22(27(31)32)15-14-21(24(17)25)26(30)28-19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,28,30)(H,31,32)
InChIKeyVOTWCLLJFRQSEX-UHFFFAOYSA-N
XLogP6.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
CID 58526845
4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
CID 158629333
4-[2-(cyclohexylamino)-2-oxoethyl]-8-(cyclohexylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 123214250
9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
CID 58526820
5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate
CID 58526816
4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
CID 58526812
N-cyclododecyl-2,4-dimethylbenzamide
CID 19656258
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
2-[3-(cyclohexylcarbamoyl)-2-methylphenyl]acetic acid
CID 121005204

Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid (CID 58526808) is 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid is Cc1ccc(C(=O)CC2CCCCC2)c2c(C(=O)O)ccc(C(=O)NC3CCCCC3)c12.
What is the InChIKey of 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid?
The InChIKey is VOTWCLLJFRQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-17-12-13-20(23(29)16-18-8-4-2-5-9-18)25-22(27(31)32)15-14-21(24(17)25)26(30)28-19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid?
8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid has a molecular weight of 435.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 58526808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).