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

C24H16ClFN2O2 — CID 134253192

IUPAC6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
SMILESCc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H16ClFN2O2/c1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15/h2-13H,1H3,(H,28,30)/b9-4+
InChIKeyZZRZZZHAXVPTSK-RUDMXATFSA-N
MW418.86 g/mol
LogP5.59
Rot. Bonds4

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

6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one (PubChem CID 134253192) has the molecular formula C24H16ClFN2O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
PubChem CID134253192
Molecular FormulaC24H16ClFN2O2
Molecular Weight418.86 g/mol
Exact Mass418.09
IUPAC Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
SMILESCc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H16ClFN2O2/c1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15/h2-13H,1H3,(H,28,30)/b9-4+
InChIKeyZZRZZZHAXVPTSK-RUDMXATFSA-N
XLogP5.59
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one (CID 134253192) is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one is Cc1ccc(-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-methylphenyl)-1H-quinolin-2-one?
The InChIKey is ZZRZZZHAXVPTSK-RUDMXATFSA-N. The full InChI is InChI=1S/C24H16ClFN2O2/c1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15/h2-13H,1H3,(H,28,30)/b9-4+.
What are the key properties of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one has a molecular weight of 418.86 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylphenyl)-1H-quinolin-2-one is sourced from PubChem (CID 134253192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).