methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate

C25H22N6O3 — CID 67579147

IUPACmethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCOc1cc(-n2c(C)nc3cccc(C(=O)OC)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C25H22N6O3/c1-4-34-22-14-16(31-15(2)26-21-11-7-10-20(23(21)31)25(32)33-3)12-13-18(22)17-8-5-6-9-19(17)24-27-29-30-28-24/h5-14H,4H2,1-3H3,(H,27,28,29,30)
InChIKeyLKEAHQFZDGVDGG-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.37
Rot. Bonds6

About methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate

methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate (PubChem CID 67579147) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
PubChem CID67579147
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Namemethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCOc1cc(-n2c(C)nc3cccc(C(=O)OC)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C25H22N6O3/c1-4-34-22-14-16(31-15(2)26-21-11-7-10-20(23(21)31)25(32)33-3)12-13-18(22)17-8-5-6-9-19(17)24-27-29-30-28-24/h5-14H,4H2,1-3H3,(H,27,28,29,30)
InChIKeyLKEAHQFZDGVDGG-UHFFFAOYSA-N
XLogP4.37
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579692
3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid
CID 67647218
2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid
CID 67580412
methyl 2-ethoxy-7-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579318
methyl 3-[3-butyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67563297
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
methyl 2-(ethylamino)-7-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579642
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 139726018
methyl 2-[ethyl(methyl)amino]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654737
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 54244716

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate (CID 67579147) is methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate is CCOc1cc(-n2c(C)nc3cccc(C(=O)OC)c32)ccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The InChIKey is LKEAHQFZDGVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-4-34-22-14-16(31-15(2)26-21-11-7-10-20(23(21)31)25(32)33-3)12-13-18(22)17-8-5-6-9-19(17)24-27-29-30-28-24/h5-14H,4H2,1-3H3,(H,27,28,29,30).
What are the key properties of methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 67579147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).