(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide

C23H14ClN3O2 — CID 1373007

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C23H14ClN3O2/c24-17-8-6-15(7-9-17)22-11-10-18(29-22)13-16(14-25)23(28)27-21-5-1-4-20-19(21)3-2-12-26-20/h1-13H,(H,27,28)/b16-13+
InChIKeyRINIKNCKOKAPGE-DTQAZKPQSA-N
MW399.84 g/mol
LogP5.69
Rot. Bonds4

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide (PubChem CID 1373007) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide
PubChem CID1373007
Molecular FormulaC23H14ClN3O2
Molecular Weight399.84 g/mol
Exact Mass399.08
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C23H14ClN3O2/c24-17-8-6-15(7-9-17)22-11-10-18(29-22)13-16(14-25)23(28)27-21-5-1-4-20-19(21)3-2-12-26-20/h1-13H,(H,27,28)/b16-13+
InChIKeyRINIKNCKOKAPGE-DTQAZKPQSA-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-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide (CID 1373007) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide?
The InChIKey is RINIKNCKOKAPGE-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-17-8-6-15(7-9-17)22-11-10-18(29-22)13-16(14-25)23(28)27-21-5-1-4-20-19(21)3-2-12-26-20/h1-13H,(H,27,28)/b16-13+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-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-(4-chlorophenyl)furan-2-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide is sourced from PubChem (CID 1373007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).