[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate

C20H14F2N4O2 — CID 16625271

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cnc2ccccc2n1)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H14F2N4O2/c21-20(22)26-17-8-4-3-7-16(17)25-18(26)12-28-19(27)10-9-13-11-23-14-5-1-2-6-15(14)24-13/h1-11,20H,12H2/b10-9+
InChIKeyFXXHDWYMMAAHHP-MDZDMXLPSA-N
MW380.35 g/mol
LogP4.13
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate (PubChem CID 16625271) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate
PubChem CID16625271
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cnc2ccccc2n1)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H14F2N4O2/c21-20(22)26-17-8-4-3-7-16(17)25-18(26)12-28-19(27)10-9-13-11-23-14-5-1-2-6-15(14)24-13/h1-11,20H,12H2/b10-9+
InChIKeyFXXHDWYMMAAHHP-MDZDMXLPSA-N
XLogP4.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate (CID 16625271) is [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate is O=C(/C=C/c1cnc2ccccc2n1)OCc1nc2ccccc2n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate?
The InChIKey is FXXHDWYMMAAHHP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c21-20(22)26-17-8-4-3-7-16(17)25-18(26)12-28-19(27)10-9-13-11-23-14-5-1-2-6-15(14)24-13/h1-11,20H,12H2/b10-9+.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate has a molecular weight of 380.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate is sourced from PubChem (CID 16625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).