(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide

C23H14ClN3O2 — CID 1419882

IUPAC(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C23H14ClN3O2/c24-18-7-1-5-16(12-18)21-10-9-19(29-21)13-17(14-25)23(28)27-20-8-2-4-15-6-3-11-26-22(15)20/h1-13H,(H,27,28)/b17-13+
InChIKeySELXIYCXFPLLTQ-GHRIWEEISA-N
MW399.84 g/mol
LogP5.69
Rot. Bonds4

About (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide (PubChem CID 1419882) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide
PubChem CID1419882
Molecular FormulaC23H14ClN3O2
Molecular Weight399.84 g/mol
Exact Mass399.08
IUPAC Name(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C23H14ClN3O2/c24-18-7-1-5-16(12-18)21-10-9-19(29-21)13-17(14-25)23(28)27-20-8-2-4-15-6-3-11-26-22(15)20/h1-13H,(H,27,28)/b17-13+
InChIKeySELXIYCXFPLLTQ-GHRIWEEISA-N
XLogP5.69
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide (CID 1419882) is (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide is N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide?
The InChIKey is SELXIYCXFPLLTQ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-18-7-1-5-16(12-18)21-10-9-19(29-21)13-17(14-25)23(28)27-20-8-2-4-15-6-3-11-26-22(15)20/h1-13H,(H,27,28)/b17-13+.
What are the key properties of (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide?
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide has a molecular weight of 399.84 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 1419882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).