(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile

C20H11F2N3O — CID 5290836

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H11F2N3O/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b12-9+
InChIKeyKESWNUVSHTYWKF-FMIVXFBMSA-N
MW347.32 g/mol
LogP5.17
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 5290836) has the molecular formula C20H11F2N3O and a molecular weight of 347.32 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID5290836
Molecular FormulaC20H11F2N3O
Molecular Weight347.32 g/mol
Exact Mass347.09
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H11F2N3O/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b12-9+
InChIKeyKESWNUVSHTYWKF-FMIVXFBMSA-N
XLogP5.17
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile (CID 5290836) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is KESWNUVSHTYWKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H11F2N3O/c21-13-5-7-15(16(22)10-13)19-8-6-14(26-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b12-9+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 347.32 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5290836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).