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

C26H26N2O5 — CID 59790835

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(OCOCC4CO4)CC3)cc2)ccc(C)c1C#N
InChIInChI=1S/C26H26N2O5/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/h3-7,12,19,21-22H,8-11,14-16H2,1H3
InChIKeyDAGFMZLLSPVKBP-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.05
Rot. Bonds8

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

(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate (PubChem CID 59790835) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
PubChem CID59790835
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(C3CCC(OCOCC4CO4)CC3)cc2)ccc(C)c1C#N
InChIInChI=1S/C26H26N2O5/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/h3-7,12,19,21-22H,8-11,14-16H2,1H3
InChIKeyDAGFMZLLSPVKBP-UHFFFAOYSA-N
XLogP5.05
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate (CID 59790835) is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate 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]benzoate?
The InChIKey is DAGFMZLLSPVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/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/h3-7,12,19,21-22H,8-11,14-16H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate?
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate has a molecular weight of 446.50 g/mol, XLogP of 5.05, 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]benzoate is sourced from PubChem (CID 59790835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).