1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone

C23H17N3O4 — CID 46229441

IUPAC1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1
InChIInChI=1S/C23H17N3O4/c1-15(27)16-6-8-17(9-7-16)24-22-14-18(25-21-5-3-2-4-20(21)22)10-11-19-12-13-23(30-19)26(28)29/h2-14H,1H3,(H,24,25)/b11-10+
InChIKeyPETBJPAOOZXZTL-ZHACJKMWSA-N
MW399.41 g/mol
LogP5.85
Rot. Bonds6

About 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone

1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone (PubChem CID 46229441) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone
PubChem CID46229441
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1
InChIInChI=1S/C23H17N3O4/c1-15(27)16-6-8-17(9-7-16)24-22-14-18(25-21-5-3-2-4-20(21)22)10-11-19-12-13-23(30-19)26(28)29/h2-14H,1H3,(H,24,25)/b11-10+
InChIKeyPETBJPAOOZXZTL-ZHACJKMWSA-N
XLogP5.85
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone (CID 46229441) is 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1.
What is the InChIKey of 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone?
The InChIKey is PETBJPAOOZXZTL-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-15(27)16-6-8-17(9-7-16)24-22-14-18(25-21-5-3-2-4-20(21)22)10-11-19-12-13-23(30-19)26(28)29/h2-14H,1H3,(H,24,25)/b11-10+.
What are the key properties of 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone?
1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone has a molecular weight of 399.41 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 46229441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).