(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide

C21H14Cl2N2O2 — CID 18863293

IUPAC(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1
InChIInChI=1S/C21H14Cl2N2O2/c1-13-2-4-18(5-3-13)25-21(26)15(12-24)10-19-6-7-20(27-19)14-8-16(22)11-17(23)9-14/h2-11H,1H3,(H,25,26)/b15-10+
InChIKeyTXKRQZVPQWJHLK-XNTDXEJSSA-N
MW397.26 g/mol
LogP6.11
Rot. Bonds4

About (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 18863293) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID18863293
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC Name(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1
InChIInChI=1S/C21H14Cl2N2O2/c1-13-2-4-18(5-3-13)25-21(26)15(12-24)10-19-6-7-20(27-19)14-8-16(22)11-17(23)9-14/h2-11H,1H3,(H,25,26)/b15-10+
InChIKeyTXKRQZVPQWJHLK-XNTDXEJSSA-N
XLogP6.11
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863619
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863485
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 7344431
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide (CID 18863293) is (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is TXKRQZVPQWJHLK-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c1-13-2-4-18(5-3-13)25-21(26)15(12-24)10-19-6-7-20(27-19)14-8-16(22)11-17(23)9-14/h2-11H,1H3,(H,25,26)/b15-10+.
What are the key properties of (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 397.26 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18863293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).