3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile

C20H13ClFNO — CID 2967435

IUPAC3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCc1ccc(Cl)cc1-c1ccc(C=C(C#N)c2ccc(F)cc2)o1
InChIInChI=1S/C20H13ClFNO/c1-13-2-5-16(21)11-19(13)20-9-8-18(24-20)10-15(12-23)14-3-6-17(22)7-4-14/h2-11H,1H3
InChIKeyPLLSQRLSLLRRDY-UHFFFAOYSA-N
MW337.78 g/mol
LogP6.11
Rot. Bonds3

About 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile

3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 2967435) has the molecular formula C20H13ClFNO and a molecular weight of 337.78 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile
PubChem CID2967435
Molecular FormulaC20H13ClFNO
Molecular Weight337.78 g/mol
Exact Mass337.07
IUPAC Name3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCc1ccc(Cl)cc1-c1ccc(C=C(C#N)c2ccc(F)cc2)o1
InChIInChI=1S/C20H13ClFNO/c1-13-2-5-16(21)11-19(13)20-9-8-18(24-20)10-15(12-23)14-3-6-17(22)7-4-14/h2-11H,1H3
InChIKeyPLLSQRLSLLRRDY-UHFFFAOYSA-N
XLogP6.11
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.78
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374853
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
(E)-3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2224950
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 2951942
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 5024762
(E)-2-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 126398203

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile (CID 2967435) is 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile is Cc1ccc(Cl)cc1-c1ccc(C=C(C#N)c2ccc(F)cc2)o1.
What is the InChIKey of 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is PLLSQRLSLLRRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO/c1-13-2-5-16(21)11-19(13)20-9-8-18(24-20)10-15(12-23)14-3-6-17(22)7-4-14/h2-11H,1H3.
What are the key properties of 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile?
3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 337.78 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2967435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).