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

C20H11ClFN3O — CID 6063596

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(F)c(Cl)c2)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H11ClFN3O/c21-15-10-12(5-7-16(15)22)19-8-6-14(26-19)9-13(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b13-9+
InChIKeyDBTSWJFRQKEBIZ-UKTHLTGXSA-N
MW363.78 g/mol
LogP5.68
Rot. Bonds3

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

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 6063596) has the molecular formula C20H11ClFN3O and a molecular weight of 363.78 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID6063596
Molecular FormulaC20H11ClFN3O
Molecular Weight363.78 g/mol
Exact Mass363.06
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(F)c(Cl)c2)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H11ClFN3O/c21-15-10-12(5-7-16(15)22)19-8-6-14(26-19)9-13(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b13-9+
InChIKeyDBTSWJFRQKEBIZ-UKTHLTGXSA-N
XLogP5.68
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.78
LogP ≤ 55.68
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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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90484481
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2850991
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
CID 71453384
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
CID 7274580
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960
prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50886930
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile (CID 6063596) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc(F)c(Cl)c2)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is DBTSWJFRQKEBIZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H11ClFN3O/c21-15-10-12(5-7-16(15)22)19-8-6-14(26-19)9-13(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)/b13-9+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 363.78 g/mol, XLogP of 5.68, 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-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6063596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).