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

C27H24N6O5 — CID 67579692

IUPACacetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCOc1cc(-n2c(C)nc3cccc(C(=O)OCOC(C)=O)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H24N6O5/c1-4-36-24-14-18(12-13-20(24)19-8-5-6-9-21(19)26-29-31-32-30-26)33-16(2)28-23-11-7-10-22(25(23)33)27(35)38-15-37-17(3)34/h5-14H,4,15H2,1-3H3,(H,29,30,31,32)
InChIKeyQPOBDQQRGRBGSB-UHFFFAOYSA-N
MW512.53 g/mol
LogP4.26
Rot. Bonds8

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

acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate (PubChem CID 67579692) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
PubChem CID67579692
Molecular FormulaC27H24N6O5
Molecular Weight512.53 g/mol
Exact Mass512.18
IUPAC Nameacetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCOc1cc(-n2c(C)nc3cccc(C(=O)OCOC(C)=O)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H24N6O5/c1-4-36-24-14-18(12-13-20(24)19-8-5-6-9-21(19)26-29-31-32-30-26)33-16(2)28-23-11-7-10-22(25(23)33)27(35)38-15-37-17(3)34/h5-14H,4,15H2,1-3H3,(H,29,30,31,32)
InChIKeyQPOBDQQRGRBGSB-UHFFFAOYSA-N
XLogP4.26
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579147
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
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
ethyl 2-ethoxy-3-[2-phenyl-7-(2H-tetrazol-5-yl)-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl]benzimidazole-4-carboxylate
CID 141337414
ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 54244716
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
ethyl 2-ethoxy-3-[[4-[4-ethyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 54090017
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 139726018
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate (CID 67579692) is acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate is CCOc1cc(-n2c(C)nc3cccc(C(=O)OCOC(C)=O)c32)ccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
The InChIKey is QPOBDQQRGRBGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-4-36-24-14-18(12-13-20(24)19-8-5-6-9-21(19)26-29-31-32-30-26)33-16(2)28-23-11-7-10-22(25(23)33)27(35)38-15-37-17(3)34/h5-14H,4,15H2,1-3H3,(H,29,30,31,32).
What are the key properties of acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate?
acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 67579692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).