5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate

C37H52NO4- — CID 58526816

IUPAC5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate
SMILESCCCCCC1CCC(CC(=O)c2ccc(C)c3c(C(=O)NC4CCC(CCCCC)CC4)ccc(C(=O)[O-])c23)CC1
InChIInChI=1S/C37H53NO4/c1-4-6-8-10-26-13-15-28(16-14-26)24-33(39)30-21-12-25(3)34-31(22-23-32(35(30)34)37(41)42)36(40)38-29-19-17-27(18-20-29)11-9-7-5-2/h12,21-23,26-29H,4-11,13-20,24H2,1-3H3,(H,38,40)(H,41,42)/p-1
InChIKeyBZWPMFGVGRZVNV-UHFFFAOYSA-M
MW574.83 g/mol
LogP8.34
Rot. Bonds14

About 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate

5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate (PubChem CID 58526816) has the molecular formula C37H52NO4- and a molecular weight of 574.83 g/mol. Its IUPAC name is 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Name5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate
PubChem CID58526816
Molecular FormulaC37H52NO4-
Molecular Weight574.83 g/mol
Exact Mass574.39
IUPAC Name5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate
SMILESCCCCCC1CCC(CC(=O)c2ccc(C)c3c(C(=O)NC4CCC(CCCCC)CC4)ccc(C(=O)[O-])c23)CC1
InChIInChI=1S/C37H53NO4/c1-4-6-8-10-26-13-15-28(16-14-26)24-33(39)30-21-12-25(3)34-31(22-23-32(35(30)34)37(41)42)36(40)38-29-19-17-27(18-20-29)11-9-7-5-2/h12,21-23,26-29H,4-11,13-20,24H2,1-3H3,(H,38,40)(H,41,42)/p-1
InChIKeyBZWPMFGVGRZVNV-UHFFFAOYSA-M
XLogP8.34
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate with MolForge

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Related Compounds

9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
CID 58526820
4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
CID 158629333
8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
diethyl 4-[4-(4-methylcyclohexyl)butanoyl]-8-[(4-methylcyclohexyl)carbamoyl]naphthalene-1,5-dicarboxylate
CID 123642108
4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
CID 58526845
4-methyl-5-[(4-methylcyclohexyl)carbamoyl]-8-[2-(4-methylcyclohexyl)ethyl]naphthalene-1-carboxylic acid
CID 58526812
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
carbon dioxide;8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-formyloxynaphthalene-1-carboxylic acid;ethyl 5-ethyl-8-[2-(4-methylcyclohexyl)acetyl]-4-[(4-methylcyclohexyl)carbamoyl]naphthalene-1-carboxylate;bis(5-formyloxy-8-[2-(4-methylcyclohexyl)acetyl]-4-[(4-methylcyclohexyl)carbamoyl]naphthalene-1-carboxylic acid);bis(5-formyloxy-4-[(4-methylcyclohexyl)carbamoyl]-8-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]naphthalene-1-carboxylic acid);5-formyloxy-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylic acid;methyl 5-(formyloxymethyl)-4-[(4-methylcyclohexyl)carbamoyl]-8-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]naphthalene-1-carboxylate
CID 157080613
4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
CID 107025667
2,5-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 107722644
N-(4-ethylcyclohexyl)-4-fluoro-2-methylbenzamide
CID 112702388
1-N,3-N,5-N-tris(4-propylcyclohexyl)benzene-1,3,5-tricarboxamide
CID 67413322

Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate?
The IUPAC name of 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate (CID 58526816) is 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate.
What is the SMILES notation for 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate?
The canonical SMILES for 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate is CCCCCC1CCC(CC(=O)c2ccc(C)c3c(C(=O)NC4CCC(CCCCC)CC4)ccc(C(=O)[O-])c23)CC1.
What is the InChIKey of 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate?
The InChIKey is BZWPMFGVGRZVNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H53NO4/c1-4-6-8-10-26-13-15-28(16-14-26)24-33(39)30-21-12-25(3)34-31(22-23-32(35(30)34)37(41)42)36(40)38-29-19-17-27(18-20-29)11-9-7-5-2/h12,21-23,26-29H,4-11,13-20,24H2,1-3H3,(H,38,40)(H,41,42)/p-1.
What are the key properties of 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate?
5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate has a molecular weight of 574.83 g/mol, XLogP of 8.34, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-[2-(4-pentylcyclohexyl)acetyl]-4-[(4-pentylcyclohexyl)carbamoyl]naphthalene-1-carboxylate is sourced from PubChem (CID 58526816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).