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

C26H32N2O5 — CID 59790910

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(OCOCC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C26H32N2O5/c1-17-3-12-24(25(28-2)23(17)13-27)33-26(29)20-6-4-18(5-7-20)19-8-10-21(11-9-19)32-16-30-14-22-15-31-22/h3,12,18-22H,4-11,14-16H2,1H3
InChIKeyYRKNLRVGLGXPBV-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.08
Rot. Bonds8

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

(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 59790910) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID59790910
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(OCOCC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C26H32N2O5/c1-17-3-12-24(25(28-2)23(17)13-27)33-26(29)20-6-4-18(5-7-20)19-8-10-21(11-9-19)32-16-30-14-22-15-31-22/h3,12,18-22H,4-11,14-16H2,1H3
InChIKeyYRKNLRVGLGXPBV-UHFFFAOYSA-N
XLogP5.08
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(3-Cyano-2-isocyano-4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 59467728
[4-[(4-Butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate
CID 59720660
(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-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate;(4-cyanophenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate
CID 91561138

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate (CID 59790910) is (3-cyano-2-isocyano-4-methylphenyl) 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-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(OCOCC4CO4)CC3)CC2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is YRKNLRVGLGXPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17-3-12-24(25(28-2)23(17)13-27)33-26(29)20-6-4-18(5-7-20)19-8-10-21(11-9-19)32-16-30-14-22-15-31-22/h3,12,18-22H,4-11,14-16H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59790910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).