4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile

C24H13ClFN3O2 — CID 134257261

IUPAC4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H13ClFN3O2/c25-17-6-7-20-19(10-17)22(16-4-1-14(11-27)2-5-16)23(24(31)29-20)21(30)8-3-15-9-18(26)13-28-12-15/h1-10,12-13H,(H,29,31)/b8-3+
InChIKeyLIALHXFEASNUJP-FPYGCLRLSA-N
MW429.84 g/mol
LogP5.15
Rot. Bonds4

About 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile

4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile (PubChem CID 134257261) has the molecular formula C24H13ClFN3O2 and a molecular weight of 429.84 g/mol. Its IUPAC name is 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile
PubChem CID134257261
Molecular FormulaC24H13ClFN3O2
Molecular Weight429.84 g/mol
Exact Mass429.07
IUPAC Name4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H13ClFN3O2/c25-17-6-7-20-19(10-17)22(16-4-1-14(11-27)2-5-16)23(24(31)29-20)21(30)8-3-15-9-18(26)13-28-12-15/h1-10,12-13H,(H,29,31)/b8-3+
InChIKeyLIALHXFEASNUJP-FPYGCLRLSA-N
XLogP5.15
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.84
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile?
The IUPAC name of 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile (CID 134257261) is 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile is N#Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile?
The InChIKey is LIALHXFEASNUJP-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H13ClFN3O2/c25-17-6-7-20-19(10-17)22(16-4-1-14(11-27)2-5-16)23(24(31)29-20)21(30)8-3-15-9-18(26)13-28-12-15/h1-10,12-13H,(H,29,31)/b8-3+.
What are the key properties of 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile?
4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile has a molecular weight of 429.84 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-2-oxo-1H-quinolin-4-yl]benzonitrile is sourced from PubChem (CID 134257261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).