1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone

C27H24N2O2 — CID 146619235

IUPAC1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
SMILESCC#Cc1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(C)=O)c32)cc1
InChIInChI=1S/C27H24N2O2/c1-4-9-21-10-6-7-11-24(21)22-16-14-20(15-17-22)18-29-26-23(19(3)30)12-8-13-25(26)28-27(29)31-5-2/h6-8,10-17H,5,18H2,1-3H3
InChIKeyKCZPGBOTQVFYGH-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.72
Rot. Bonds6

About 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone

1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone (PubChem CID 146619235) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
PubChem CID146619235
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
SMILESCC#Cc1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(C)=O)c32)cc1
InChIInChI=1S/C27H24N2O2/c1-4-9-21-10-6-7-11-24(21)22-16-14-20(15-17-22)18-29-26-23(19(3)30)12-8-13-25(26)28-27(29)31-5-2/h6-8,10-17H,5,18H2,1-3H3
InChIKeyKCZPGBOTQVFYGH-UHFFFAOYSA-N
XLogP5.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
CID 145411062
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
methyl 2-ethoxy-3-[[4-[5-fluoro-2-(methyliminomethyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 138743591

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone?
The IUPAC name of 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone (CID 146619235) is 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone?
The canonical SMILES for 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone is CC#Cc1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(C)=O)c32)cc1.
What is the InChIKey of 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone?
The InChIKey is KCZPGBOTQVFYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-4-9-21-10-6-7-11-24(21)22-16-14-20(15-17-22)18-29-26-23(19(3)30)12-8-13-25(26)28-27(29)31-5-2/h6-8,10-17H,5,18H2,1-3H3.
What are the key properties of 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone?
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone has a molecular weight of 408.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone is sourced from PubChem (CID 146619235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).