1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C42H48N6O6Si — CID 69423131

IUPAC1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESC=CC[Si](CC=C)(CC=C)n1nnnc1-c1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(=O)OC(C)OC(=O)OC4CCCCC4)c32)cc1
InChIInChI=1S/C42H48N6O6Si/c1-6-26-55(27-7-2,28-8-3)48-39(44-45-46-48)35-19-14-13-18-34(35)32-24-22-31(23-25-32)29-47-38-36(20-15-21-37(38)43-41(47)51-9-4)40(49)52-30(5)53-42(50)54-33-16-11-10-12-17-33/h6-8,13-15,18-25,30,33H,1-3,9-12,16-17,26-29H2,4-5H3
InChIKeyRTCPIHHXVJJWDR-UHFFFAOYSA-N
MW760.97 g/mol
LogP9.14
Rot. Bonds17

About 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 69423131) has the molecular formula C42H48N6O6Si and a molecular weight of 760.97 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID69423131
Molecular FormulaC42H48N6O6Si
Molecular Weight760.97 g/mol
Exact Mass760.34
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESC=CC[Si](CC=C)(CC=C)n1nnnc1-c1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(=O)OC(C)OC(=O)OC4CCCCC4)c32)cc1
InChIInChI=1S/C42H48N6O6Si/c1-6-26-55(27-7-2,28-8-3)48-39(44-45-46-48)35-19-14-13-18-34(35)32-24-22-31(23-25-32)29-47-38-36(20-15-21-37(38)43-41(47)51-9-4)40(49)52-30(5)53-42(50)54-33-16-11-10-12-17-33/h6-8,13-15,18-25,30,33H,1-3,9-12,16-17,26-29H2,4-5H3
InChIKeyRTCPIHHXVJJWDR-UHFFFAOYSA-N
XLogP9.14
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.97
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 69423131) is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate is C=CC[Si](CC=C)(CC=C)n1nnnc1-c1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(=O)OC(C)OC(=O)OC4CCCCC4)c32)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is RTCPIHHXVJJWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O6Si/c1-6-26-55(27-7-2,28-8-3)48-39(44-45-46-48)35-19-14-13-18-34(35)32-24-22-31(23-25-32)29-47-38-36(20-15-21-37(38)43-41(47)51-9-4)40(49)52-30(5)53-42(50)54-33-16-11-10-12-17-33/h6-8,13-15,18-25,30,33H,1-3,9-12,16-17,26-29H2,4-5H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 760.97 g/mol, XLogP of 9.14, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 69423131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).