(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate

C49H61N3O8 — CID 91561138

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILESN#Cc1ccc(OC(=O)C2CCC(C3CCC(OCOCC4CO4)CC3)CC2)cc1.[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(CC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C25H30N2O3.C24H31NO5/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;25-13-17-1-9-22(10-2-17)30-24(26)20-5-3-18(4-6-20)19-7-11-21(12-8-19)29-16-27-14-23-15-28-23/h3,12,17-21H,4-11,13,15H2,1H3;1-2,9-10,18-21,23H,3-8,11-12,14-16H2
InChIKeyNJEJPNSUJOKINL-UHFFFAOYSA-N
MW820.04 g/mol
LogP9.94
Rot. Bonds13

About (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate

(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 91561138) has the molecular formula C49H61N3O8 and a molecular weight of 820.04 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID91561138
Molecular FormulaC49H61N3O8
Molecular Weight820.04 g/mol
Exact Mass819.45
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILESN#Cc1ccc(OC(=O)C2CCC(C3CCC(OCOCC4CO4)CC3)CC2)cc1.[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(CC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C25H30N2O3.C24H31NO5/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;25-13-17-1-9-22(10-2-17)30-24(26)20-5-3-18(4-6-20)19-7-11-21(12-8-19)29-16-27-14-23-15-28-23/h3,12,17-21H,4-11,13,15H2,1H3;1-2,9-10,18-21,23H,3-8,11-12,14-16H2
InChIKeyNJEJPNSUJOKINL-UHFFFAOYSA-N
XLogP9.94
TPSA148.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.04
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate 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

(3-Cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexane-1-carboxylate
CID 59790527
(3-Cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
CID 59790538
(3-Cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
CID 59790546
(3-Cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790622
(3-Cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxy)cyclohexyl]benzoate
CID 59790710
(3-Cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790835
(3-Cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
CID 59790840
(3-Cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 59790856
(3-Cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
CID 59790910
4-O-[2-[1-(4-cyanophenyl)ethylideneamino]-4-[2-(4-formylcyclohexanecarbonyl)oxyethyl]-3-methylphenyl] 1-O-[4-(3-methoxy-2-methylpropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 145123130

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate (CID 91561138) is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate is N#Cc1ccc(OC(=O)C2CCC(C3CCC(OCOCC4CO4)CC3)CC2)cc1.[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]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is NJEJPNSUJOKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.C24H31NO5/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;25-13-17-1-9-22(10-2-17)30-24(26)20-5-3-18(4-6-20)19-7-11-21(12-8-19)29-16-27-14-23-15-28-23/h3,12,17-21H,4-11,13,15H2,1H3;1-2,9-10,18-21,23H,3-8,11-12,14-16H2.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 820.04 g/mol, XLogP of 9.94, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91561138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).