[4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate

C30H42N2O4 — CID 59720660

IUPAC[4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(CCCC)CC2)ccc(OCOC2CCC(CCCC)CC2)c1C#N
InChIInChI=1S/C30H42N2O4/c1-4-6-8-22-10-14-24(15-11-22)30(33)36-28-19-18-27(26(20-31)29(28)32-3)35-21-34-25-16-12-23(13-17-25)9-7-5-2/h18-19,22-25H,4-17,21H2,1-2H3
InChIKeyFCCXLVSBMUCOPJ-UHFFFAOYSA-N
MW494.68 g/mol
LogP8.11
Rot. Bonds12

About [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate

[4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 59720660) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID59720660
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name[4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(CCCC)CC2)ccc(OCOC2CCC(CCCC)CC2)c1C#N
InChIInChI=1S/C30H42N2O4/c1-4-6-8-22-10-14-24(15-11-22)30(33)36-28-19-18-27(26(20-31)29(28)32-3)35-21-34-25-16-12-23(13-17-25)9-7-5-2/h18-19,22-25H,4-17,21H2,1-2H3
InChIKeyFCCXLVSBMUCOPJ-UHFFFAOYSA-N
XLogP8.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate (CID 59720660) is [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(CCCC)CC2)ccc(OCOC2CCC(CCCC)CC2)c1C#N.
What is the InChIKey of [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is FCCXLVSBMUCOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-4-6-8-22-10-14-24(15-11-22)30(33)36-28-19-18-27(26(20-31)29(28)32-3)35-21-34-25-16-12-23(13-17-25)9-7-5-2/h18-19,22-25H,4-17,21H2,1-2H3.
What are the key properties of [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate?
[4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 494.68 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butylcyclohexyl)oxymethoxy]-3-cyano-2-isocyanophenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 59720660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).