(3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate

C31H38N2O2 — CID 59467728

IUPAC(3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)ccc(CCCCC)c1C#N
InChIInChI=1S/C31H38N2O2/c1-4-6-8-10-23-12-14-24(15-13-23)25-16-18-27(19-17-25)31(34)35-29-21-20-26(11-9-7-5-2)28(22-32)30(29)33-3/h16-21,23-24H,4-15H2,1-2H3
InChIKeyRQWXPZRPBAQAKZ-UHFFFAOYSA-N
MW470.66 g/mol
LogP8.92
Rot. Bonds11

About (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate

(3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate (PubChem CID 59467728) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate
PubChem CID59467728
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)ccc(CCCCC)c1C#N
InChIInChI=1S/C31H38N2O2/c1-4-6-8-10-23-12-14-24(15-13-23)25-16-18-27(19-17-25)31(34)35-29-21-20-26(11-9-7-5-2)28(22-32)30(29)33-3/h16-21,23-24H,4-15H2,1-2H3
InChIKeyRQWXPZRPBAQAKZ-UHFFFAOYSA-N
XLogP8.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate (CID 59467728) is (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate is [C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)ccc(CCCCC)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is RQWXPZRPBAQAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-4-6-8-10-23-12-14-24(15-13-23)25-16-18-27(19-17-25)31(34)35-29-21-20-26(11-9-7-5-2)28(22-32)30(29)33-3/h16-21,23-24H,4-15H2,1-2H3.
What are the key properties of (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate?
(3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 470.66 g/mol, XLogP of 8.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 59467728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).