pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate

C23H31NO4 — CID 57288329

IUPACpentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=C/C2C(=O)CC(CC)(CC)CC2=O)cc1
InChIInChI=1S/C23H31NO4/c1-4-7-8-13-28-22(27)17-9-11-18(12-10-17)24-16-19-20(25)14-23(5-2,6-3)15-21(19)26/h9-12,16,19H,4-8,13-15H2,1-3H3/b24-16+
InChIKeySUMJSIQNGOTCFV-LFVJCYFKSA-N
MW385.50 g/mol
LogP5.09
Rot. Bonds9

About pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate

pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate (PubChem CID 57288329) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate.

Molecular Properties

Compound Namepentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
PubChem CID57288329
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namepentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=C/C2C(=O)CC(CC)(CC)CC2=O)cc1
InChIInChI=1S/C23H31NO4/c1-4-7-8-13-28-22(27)17-9-11-18(12-10-17)24-16-19-20(25)14-23(5-2,6-3)15-21(19)26/h9-12,16,19H,4-8,13-15H2,1-3H3/b24-16+
InChIKeySUMJSIQNGOTCFV-LFVJCYFKSA-N
XLogP5.09
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57042355
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 4-(benzylideneamino)benzoate
CID 21231557
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentyl 4-azidobenzoate
CID 141242648
pentyl 4-isocyanatobenzoate
CID 169354455
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324
tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate?
The IUPAC name of pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate (CID 57288329) is pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate.
What is the SMILES notation for pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate?
The canonical SMILES for pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate is CCCCCOC(=O)c1ccc(/N=C/C2C(=O)CC(CC)(CC)CC2=O)cc1.
What is the InChIKey of pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate?
The InChIKey is SUMJSIQNGOTCFV-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-7-8-13-28-22(27)17-9-11-18(12-10-17)24-16-19-20(25)14-23(5-2,6-3)15-21(19)26/h9-12,16,19H,4-8,13-15H2,1-3H3/b24-16+.
What are the key properties of pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate?
pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate has a molecular weight of 385.50 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate is sourced from PubChem (CID 57288329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).