methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C26H22N6O3 — CID 15654733

IUPACmethyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESC=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H22N6O3/c1-3-15-35-26-27-22-10-6-9-21(25(33)34-2)23(22)32(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-28-30-31-29-24/h3-14H,1,15-16H2,2H3,(H,28,29,30,31)
InChIKeyWNVYCORBTMOUJU-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.28
Rot. Bonds8

About methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 15654733) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID15654733
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Namemethyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESC=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H22N6O3/c1-3-15-35-26-27-22-10-6-9-21(25(33)34-2)23(22)32(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-28-30-31-29-24/h3-14H,1,15-16H2,2H3,(H,28,29,30,31)
InChIKeyWNVYCORBTMOUJU-UHFFFAOYSA-N
XLogP4.28
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 15654733) is methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is C=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is WNVYCORBTMOUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-3-15-35-26-27-22-10-6-9-21(25(33)34-2)23(22)32(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-28-30-31-29-24/h3-14H,1,15-16H2,2H3,(H,28,29,30,31).
What are the key properties of methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 15654733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).