(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide

C23H17N3O2 — CID 126013865

IUPAC(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C#N)o2)c1C
InChIInChI=1S/C23H17N3O2/c1-15-6-5-9-21(16(15)2)26-23(27)18(14-25)12-19-10-11-22(28-19)20-8-4-3-7-17(20)13-24/h3-12H,1-2H3,(H,26,27)/b18-12+
InChIKeyNIRMQCARTQGXMU-LDADJPATSA-N
MW367.41 g/mol
LogP4.98
Rot. Bonds4

About (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126013865) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126013865
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C#N)o2)c1C
InChIInChI=1S/C23H17N3O2/c1-15-6-5-9-21(16(15)2)26-23(27)18(14-25)12-19-10-11-22(28-19)20-8-4-3-7-17(20)13-24/h3-12H,1-2H3,(H,26,27)/b18-12+
InChIKeyNIRMQCARTQGXMU-LDADJPATSA-N
XLogP4.98
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 1366613
3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
CID 7326870
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 3328426
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
(E)-2-cyano-N-(2-cyanophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863823
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-quinolin-5-ylprop-2-enamide
CID 1184288
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126013865) is (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C#N)o2)c1C.
What is the InChIKey of (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is NIRMQCARTQGXMU-LDADJPATSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-15-6-5-9-21(16(15)2)26-23(27)18(14-25)12-19-10-11-22(28-19)20-8-4-3-7-17(20)13-24/h3-12H,1-2H3,(H,26,27)/b18-12+.
What are the key properties of (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 367.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126013865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).