6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one

C24H16ClFN2O3 — CID 134253204

IUPAC6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one
SMILESCOc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H16ClFN2O3/c1-31-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)28-24(30)23(22)21(29)9-2-14-10-17(26)13-27-12-14/h2-13H,1H3,(H,28,30)/b9-2+
InChIKeyMHBLIOANKXNMDY-XNWCZRBMSA-N
MW434.85 g/mol
LogP5.29
Rot. Bonds5

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

6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one (PubChem CID 134253204) has the molecular formula C24H16ClFN2O3 and a molecular weight of 434.85 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one
PubChem CID134253204
Molecular FormulaC24H16ClFN2O3
Molecular Weight434.85 g/mol
Exact Mass434.08
IUPAC Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one
SMILESCOc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H16ClFN2O3/c1-31-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)28-24(30)23(22)21(29)9-2-14-10-17(26)13-27-12-14/h2-13H,1H3,(H,28,30)/b9-2+
InChIKeyMHBLIOANKXNMDY-XNWCZRBMSA-N
XLogP5.29
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.29
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 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one (CID 134253204) is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one is COc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one?
The InChIKey is MHBLIOANKXNMDY-XNWCZRBMSA-N. The full InChI is InChI=1S/C24H16ClFN2O3/c1-31-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)28-24(30)23(22)21(29)9-2-14-10-17(26)13-27-12-14/h2-13H,1H3,(H,28,30)/b9-2+.
What are the key properties of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one has a molecular weight of 434.85 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methoxyphenyl)-1H-quinolin-2-one is sourced from PubChem (CID 134253204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).