(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C21H13Cl2N3O — CID 18231308

IUPAC(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21
InChIInChI=1S/C21H13Cl2N3O/c1-26-19-5-3-2-4-18(19)25-21(26)14(12-24)10-15-7-9-20(27-15)13-6-8-16(22)17(23)11-13/h2-11H,1H3/b14-10+
InChIKeyNCRJYKULDZEPJK-GXDHUFHOSA-N
MW394.26 g/mol
LogP6.20
Rot. Bonds3

About (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 18231308) has the molecular formula C21H13Cl2N3O and a molecular weight of 394.26 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID18231308
Molecular FormulaC21H13Cl2N3O
Molecular Weight394.26 g/mol
Exact Mass393.04
IUPAC Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21
InChIInChI=1S/C21H13Cl2N3O/c1-26-19-5-3-2-4-18(19)25-21(26)14(12-24)10-15-7-9-20(27-15)13-6-8-16(22)17(23)11-13/h2-11H,1H3/b14-10+
InChIKeyNCRJYKULDZEPJK-GXDHUFHOSA-N
XLogP6.20
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.26
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212327
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 18231308) is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21.
What is the InChIKey of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NCRJYKULDZEPJK-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H13Cl2N3O/c1-26-19-5-3-2-4-18(19)25-21(26)14(12-24)10-15-7-9-20(27-15)13-6-8-16(22)17(23)11-13/h2-11H,1H3/b14-10+.
What are the key properties of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 394.26 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18231308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).