ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate

C20H20N2O2 — CID 22464991

IUPACethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C20H20N2O2/c1-2-24-19(23)14-12-16-9-6-10-17-20(16)22-18(21-17)13-11-15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H,21,22)/b14-12+
InChIKeyABBWGDNQESHZOH-WYMLVPIESA-N
MW320.39 g/mol
LogP3.92
Rot. Bonds6

About ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate

ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate (PubChem CID 22464991) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
PubChem CID22464991
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C20H20N2O2/c1-2-24-19(23)14-12-16-9-6-10-17-20(16)22-18(21-17)13-11-15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H,21,22)/b14-12+
InChIKeyABBWGDNQESHZOH-WYMLVPIESA-N
XLogP3.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
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CID 171340298
ethyl 3-(benzenesulfonamido)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22465006
ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
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ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (Z)-3-(2-benzyl-3-methoxyphenyl)prop-2-enoate
CID 142648708
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
2-[[2-(2-phenylethyl)-1H-benzimidazol-4-yl]methoxymethyl]benzoic acid
CID 57211067
ethyl 3-(2-iodophenyl)prop-2-enoate
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ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
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CID 104721289

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate (CID 22464991) is ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1cccc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate?
The InChIKey is ABBWGDNQESHZOH-WYMLVPIESA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-24-19(23)14-12-16-9-6-10-17-20(16)22-18(21-17)13-11-15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H,21,22)/b14-12+.
What are the key properties of ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate?
ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 22464991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).