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

C27H26N6O3 — CID 15654732

IUPACmethyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N6O3/c1-3-4-16-36-27-28-23-11-7-10-22(26(34)35-2)24(23)33(27)17-18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31,32)
InChIKeyGXZTXPIOKLBOOS-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.90
Rot. Bonds9

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

methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 15654732) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID15654732
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Namemethyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N6O3/c1-3-4-16-36-27-28-23-11-7-10-22(26(34)35-2)24(23)33(27)17-18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31,32)
InChIKeyGXZTXPIOKLBOOS-UHFFFAOYSA-N
XLogP4.90
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 15654732) is methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is GXZTXPIOKLBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-4-16-36-27-28-23-11-7-10-22(26(34)35-2)24(23)33(27)17-18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31,32).
What are the key properties of methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 15654732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).