1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C34H35N5O6 — CID 58370375

IUPAC1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2C2=NCN=N2)cc1
InChIInChI=1S/C34H35N5O6/c1-3-42-33-37-29-15-9-14-28(32(40)43-22(2)44-34(41)45-25-10-5-4-6-11-25)30(29)39(33)20-23-16-18-24(19-17-23)26-12-7-8-13-27(26)31-35-21-36-38-31/h7-9,12-19,22,25H,3-6,10-11,20-21H2,1-2H3
InChIKeyLILCXZIUFWILEG-UHFFFAOYSA-N
MW609.68 g/mol
LogP7.31
Rot. Bonds10

About 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 58370375) has the molecular formula C34H35N5O6 and a molecular weight of 609.68 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID58370375
Molecular FormulaC34H35N5O6
Molecular Weight609.68 g/mol
Exact Mass609.26
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2C2=NCN=N2)cc1
InChIInChI=1S/C34H35N5O6/c1-3-42-33-37-29-15-9-14-28(32(40)43-22(2)44-34(41)45-25-10-5-4-6-11-25)30(29)39(33)20-23-16-18-24(19-17-23)26-12-7-8-13-27(26)31-35-21-36-38-31/h7-9,12-19,22,25H,3-6,10-11,20-21H2,1-2H3
InChIKeyLILCXZIUFWILEG-UHFFFAOYSA-N
XLogP7.31
TPSA125.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 58370375) is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2C2=NCN=N2)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is LILCXZIUFWILEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6/c1-3-42-33-37-29-15-9-14-28(32(40)43-22(2)44-34(41)45-25-10-5-4-6-11-25)30(29)39(33)20-23-16-18-24(19-17-23)26-12-7-8-13-27(26)31-35-21-36-38-31/h7-9,12-19,22,25H,3-6,10-11,20-21H2,1-2H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 609.68 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 58370375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).