methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate

C35H34N6O2 — CID 59609012

IUPACmethyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
SMILESCCCCc1nc2cc(/C=C/c3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
InChIInChI=1S/C35H34N6O2/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34/h5-13,15-22,39-40H,3-4,14,23H2,1-2H3,(H,37,38)/b20-15+
InChIKeyHANALVGBNXPMJT-HMMYKYKNSA-N
MW570.70 g/mol
LogP6.33
Rot. Bonds10

About methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate

methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate (PubChem CID 59609012) has the molecular formula C35H34N6O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
PubChem CID59609012
Molecular FormulaC35H34N6O2
Molecular Weight570.70 g/mol
Exact Mass570.27
IUPAC Namemethyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
SMILESCCCCc1nc2cc(/C=C/c3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
InChIInChI=1S/C35H34N6O2/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34/h5-13,15-22,39-40H,3-4,14,23H2,1-2H3,(H,37,38)/b20-15+
InChIKeyHANALVGBNXPMJT-HMMYKYKNSA-N
XLogP6.33
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

iodoform;methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate
CID 91359403
methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 67530008
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate (CID 59609012) is methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate is CCCCc1nc2cc(/C=C/c3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.
What is the InChIKey of methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
The InChIKey is HANALVGBNXPMJT-HMMYKYKNSA-N. The full InChI is InChI=1S/C35H34N6O2/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34/h5-13,15-22,39-40H,3-4,14,23H2,1-2H3,(H,37,38)/b20-15+.
What are the key properties of methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate?
methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate has a molecular weight of 570.70 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-[(E)-2-phenylethenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 59609012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).