(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H13F2N3O — CID 15991108

IUPAC(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(F)cc4F)o3)[nH]c2c1
InChIInChI=1S/C21H13F2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)13(11-24)9-15-4-7-20(27-15)16-5-3-14(22)10-17(16)23/h2-10H,1H3,(H,25,26)/b13-9+
InChIKeyVMWOVMRTBZFIDV-UKTHLTGXSA-N
MW361.35 g/mol
LogP5.47
Rot. Bonds3

About (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 15991108) has the molecular formula C21H13F2N3O and a molecular weight of 361.35 g/mol. Its IUPAC name is (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID15991108
Molecular FormulaC21H13F2N3O
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(F)cc4F)o3)[nH]c2c1
InChIInChI=1S/C21H13F2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)13(11-24)9-15-4-7-20(27-15)16-5-3-14(22)10-17(16)23/h2-10H,1H3,(H,25,26)/b13-9+
InChIKeyVMWOVMRTBZFIDV-UKTHLTGXSA-N
XLogP5.47
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 55.47
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)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 15991108) is (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(F)cc4F)o3)[nH]c2c1.
What is the InChIKey of (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is VMWOVMRTBZFIDV-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H13F2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)13(11-24)9-15-4-7-20(27-15)16-5-3-14(22)10-17(16)23/h2-10H,1H3,(H,25,26)/b13-9+.
What are the key properties of (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 361.35 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-difluorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 15991108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).