ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate

C19H16N4O2 — CID 15564125

IUPACethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate
SMILESCCOC(=O)C=C(n1cnc2ccccc21)n1cnc2ccccc21
InChIInChI=1S/C19H16N4O2/c1-2-25-19(24)11-18(22-12-20-14-7-3-5-9-16(14)22)23-13-21-15-8-4-6-10-17(15)23/h3-13H,2H2,1H3
InChIKeyIGXCWDYDKRCDFY-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.11
Rot. Bonds4

About ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate

ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate (PubChem CID 15564125) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate
PubChem CID15564125
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Nameethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate
SMILESCCOC(=O)C=C(n1cnc2ccccc21)n1cnc2ccccc21
InChIInChI=1S/C19H16N4O2/c1-2-25-19(24)11-18(22-12-20-14-7-3-5-9-16(14)22)23-13-21-15-8-4-6-10-17(15)23/h3-13H,2H2,1H3
InChIKeyIGXCWDYDKRCDFY-UHFFFAOYSA-N
XLogP3.11
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(benzimidazol-1-yl)-3-(4-ethylphenyl)prop-2-enoate
CID 67351942
bromomethyl benzimidazole-1-carboxylate
CID 135347541
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 162745377
benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
CID 80546059
ethyl 2-amino-4-(benzimidazol-1-yl)butanoate
CID 55144910
N-butyl-N-methylbenzimidazole-1-carboxamide
CID 170699007
ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 170838347
1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
CID 3845970
9H-fluoren-9-ylmethyl benzimidazole-1-carboxylate
CID 175850253
1-(benzimidazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 3253388

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate (CID 15564125) is ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate is CCOC(=O)C=C(n1cnc2ccccc21)n1cnc2ccccc21.
What is the InChIKey of ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate?
The InChIKey is IGXCWDYDKRCDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-25-19(24)11-18(22-12-20-14-7-3-5-9-16(14)22)23-13-21-15-8-4-6-10-17(15)23/h3-13H,2H2,1H3.
What are the key properties of ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate?
ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(benzimidazol-1-yl)prop-2-enoate is sourced from PubChem (CID 15564125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).