(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate

C25H24N2O3 — CID 59790840

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(CC4CO4)CC3)cc2)ccc(C)c1C#N
InChIInChI=1S/C25H24N2O3/c1-16-3-12-23(24(27-2)22(16)14-26)30-25(28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)13-21-15-29-21/h3,8-12,17-18,21H,4-7,13,15H2,1H3
InChIKeyCAGOABXCSBXCIQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.70
Rot. Bonds5

About (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate

(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate (PubChem CID 59790840) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
PubChem CID59790840
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(CC4CO4)CC3)cc2)ccc(C)c1C#N
InChIInChI=1S/C25H24N2O3/c1-16-3-12-23(24(27-2)22(16)14-26)30-25(28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)13-21-15-29-21/h3,8-12,17-18,21H,4-7,13,15H2,1H3
InChIKeyCAGOABXCSBXCIQ-UHFFFAOYSA-N
XLogP5.70
TPSA66.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate (CID 59790840) is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate is [C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(CC4CO4)CC3)cc2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
The InChIKey is CAGOABXCSBXCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-16-3-12-23(24(27-2)22(16)14-26)30-25(28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)13-21-15-29-21/h3,8-12,17-18,21H,4-7,13,15H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate?
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate has a molecular weight of 400.48 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate is sourced from PubChem (CID 59790840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).