ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C37H42N6O6 — CID 141436206

IUPACethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc(C(C)OC(=O)OC2CCCCC2)c2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn(CC)n4)cc3)c12
InChIInChI=1S/C37H42N6O6/c1-5-43-40-34(39-41-43)30-16-12-11-15-29(30)26-19-17-25(18-20-26)23-42-33-31(35(44)46-6-2)22-21-28(32(33)38-36(42)47-7-3)24(4)48-37(45)49-27-13-9-8-10-14-27/h11-12,15-22,24,27H,5-10,13-14,23H2,1-4H3
InChIKeyPNJUQKVTSIYUMD-UHFFFAOYSA-N
MW666.78 g/mol
LogP7.55
Rot. Bonds12

About ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 141436206) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID141436206
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Nameethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1ccc(C(C)OC(=O)OC2CCCCC2)c2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn(CC)n4)cc3)c12
InChIInChI=1S/C37H42N6O6/c1-5-43-40-34(39-41-43)30-16-12-11-15-29(30)26-19-17-25(18-20-26)23-42-33-31(35(44)46-6-2)22-21-28(32(33)38-36(42)47-7-3)24(4)48-37(45)49-27-13-9-8-10-14-27/h11-12,15-22,24,27H,5-10,13-14,23H2,1-4H3
InChIKeyPNJUQKVTSIYUMD-UHFFFAOYSA-N
XLogP7.55
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324312
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[2-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324144
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane
CID 159735340
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324148
2-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15225138
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69423131
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58370375
1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 24797478
[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 95198716
propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate
CID 142633060
1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19889601
3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 70324306

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 141436206) is ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOC(=O)c1ccc(C(C)OC(=O)OC2CCCCC2)c2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn(CC)n4)cc3)c12.
What is the InChIKey of ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is PNJUQKVTSIYUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-5-43-40-34(39-41-43)30-16-12-11-15-29(30)26-19-17-25(18-20-26)23-42-33-31(35(44)46-6-2)22-21-28(32(33)38-36(42)47-7-3)24(4)48-37(45)49-27-13-9-8-10-14-27/h11-12,15-22,24,27H,5-10,13-14,23H2,1-4H3.
What are the key properties of ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 666.78 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 141436206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).