3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile

C21H14ClNO2 — CID 2951942

IUPAC3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCC(=O)c1ccc(-c2ccc(C=C(C#N)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C21H14ClNO2/c1-14(24)15-2-4-17(5-3-15)21-11-10-20(25-21)12-18(13-23)16-6-8-19(22)9-7-16/h2-12H,1H3
InChIKeyZQOAQNMYOHSRPG-UHFFFAOYSA-N
MW347.80 g/mol
LogP5.87
Rot. Bonds4

About 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile

3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 2951942) has the molecular formula C21H14ClNO2 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID2951942
Molecular FormulaC21H14ClNO2
Molecular Weight347.80 g/mol
Exact Mass347.07
IUPAC Name3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCC(=O)c1ccc(-c2ccc(C=C(C#N)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C21H14ClNO2/c1-14(24)15-2-4-17(5-3-15)21-11-10-20(25-21)12-18(13-23)16-6-8-19(22)9-7-16/h2-12H,1H3
InChIKeyZQOAQNMYOHSRPG-UHFFFAOYSA-N
XLogP5.87
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.80
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374853
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126377500
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
3-[5-(4-chlorophenyl)furan-2-yl]-2-methyl-1-phenylprop-2-en-1-one
CID 3992867
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile (CID 2951942) is 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile is CC(=O)c1ccc(-c2ccc(C=C(C#N)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is ZQOAQNMYOHSRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO2/c1-14(24)15-2-4-17(5-3-15)21-11-10-20(25-21)12-18(13-23)16-6-8-19(22)9-7-16/h2-12H,1H3.
What are the key properties of 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile?
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 347.80 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2951942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).