(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate

C25H30N2O4 — CID 59790527

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(OCC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C25H30N2O4/c1-16-3-12-23(24(27-2)22(16)13-26)31-25(28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)29-14-21-15-30-21/h3,12,17-21H,4-11,14-15H2,1H3
InChIKeyMCLSDTWHKBOULH-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.10
Rot. Bonds6

About (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate

(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 59790527) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID59790527
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(OCC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C25H30N2O4/c1-16-3-12-23(24(27-2)22(16)13-26)31-25(28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)29-14-21-15-30-21/h3,12,17-21H,4-11,14-15H2,1H3
InChIKeyMCLSDTWHKBOULH-UHFFFAOYSA-N
XLogP5.10
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate (CID 59790527) is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(OCC4CO4)CC3)CC2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is MCLSDTWHKBOULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-3-12-23(24(27-2)22(16)13-26)31-25(28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)29-14-21-15-30-21/h3,12,17-21H,4-11,14-15H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59790527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).