ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate

C26H24N2O2 — CID 140992483

IUPACethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1nc(C)n2Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-30-26(29)23-10-7-11-24-25(23)27-19(2)28(24)18-22-16-14-21(15-17-22)13-12-20-8-5-4-6-9-20/h4-17H,3,18H2,1-2H3
InChIKeyYYLVOUSERJLKCB-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.74
Rot. Bonds6

About ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate

ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 140992483) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID140992483
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1nc(C)n2Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C26H24N2O2/c1-3-30-26(29)23-10-7-11-24-25(23)27-19(2)28(24)18-22-16-14-21(15-17-22)13-12-20-8-5-4-6-9-20/h4-17H,3,18H2,1-2H3
InChIKeyYYLVOUSERJLKCB-UHFFFAOYSA-N
XLogP5.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate
CID 67879050
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
CID 18362058
ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409
1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate (CID 140992483) is ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate is CCOC(=O)c1cccc2c1nc(C)n2Cc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is YYLVOUSERJLKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-30-26(29)23-10-7-11-24-25(23)27-19(2)28(24)18-22-16-14-21(15-17-22)13-12-20-8-5-4-6-9-20/h4-17H,3,18H2,1-2H3.
What are the key properties of ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate?
ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 140992483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).