4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid

C37H37NO4 — CID 58526845

IUPAC4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
SMILESCc1ccc2c3ccc(C(=O)CC4CCCCC4)c4c(C(=O)O)ccc(c5ccc(C(=O)NC6CCCCC6)c1c52)c43
InChIInChI=1S/C37H37NO4/c1-21-12-13-24-26-14-17-28(31(39)20-22-8-4-2-5-9-22)35-30(37(41)42)19-16-27(34(26)35)25-15-18-29(32(21)33(24)25)36(40)38-23-10-6-3-7-11-23/h12-19,22-23H,2-11,20H2,1H3,(H,38,40)(H,41,42)
InChIKeyGDDRQZZADLPNKM-UHFFFAOYSA-N
MW559.71 g/mol
LogP8.96
Rot. Bonds6

About 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid

4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid (PubChem CID 58526845) has the molecular formula C37H37NO4 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
PubChem CID58526845
Molecular FormulaC37H37NO4
Molecular Weight559.71 g/mol
Exact Mass559.27
IUPAC Name4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid
SMILESCc1ccc2c3ccc(C(=O)CC4CCCCC4)c4c(C(=O)O)ccc(c5ccc(C(=O)NC6CCCCC6)c1c52)c43
InChIInChI=1S/C37H37NO4/c1-21-12-13-24-26-14-17-28(31(39)20-22-8-4-2-5-9-22)35-30(37(41)42)19-16-27(34(26)35)25-15-18-29(32(21)33(24)25)36(40)38-23-10-6-3-7-11-23/h12-19,22-23H,2-11,20H2,1H3,(H,38,40)(H,41,42)
InChIKeyGDDRQZZADLPNKM-UHFFFAOYSA-N
XLogP8.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
4-(2-cyclopentylacetyl)-10-(cyclopentylcarbamoyl)-9-methylperylene-3-carboxylate;bis(tripropylazanium)
CID 158629333
9-methyl-4-[2-(4-methylcyclohexyl)acetyl]-10-[(4-methylcyclohexyl)carbamoyl]perylene-3-carboxylate
CID 58526820
4-[2-(cyclohexylamino)-2-oxoethyl]-8-(cyclohexylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 123214250
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-cyclohexylpyrene-1-carboxamide
CID 15111774
N-cyclohexyl-2-methylquinoline-5-carboxamide
CID 143116109
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid?
The IUPAC name of 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid (CID 58526845) is 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid.
What is the SMILES notation for 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid?
The canonical SMILES for 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid is Cc1ccc2c3ccc(C(=O)CC4CCCCC4)c4c(C(=O)O)ccc(c5ccc(C(=O)NC6CCCCC6)c1c52)c43.
What is the InChIKey of 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid?
The InChIKey is GDDRQZZADLPNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO4/c1-21-12-13-24-26-14-17-28(31(39)20-22-8-4-2-5-9-22)35-30(37(41)42)19-16-27(34(26)35)25-15-18-29(32(21)33(24)25)36(40)38-23-10-6-3-7-11-23/h12-19,22-23H,2-11,20H2,1H3,(H,38,40)(H,41,42).
What are the key properties of 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid?
4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid has a molecular weight of 559.71 g/mol, XLogP of 8.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylacetyl)-10-(cyclohexylcarbamoyl)-9-methylperylene-3-carboxylic acid is sourced from PubChem (CID 58526845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).