6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one

C25H16Cl2FNO2 — CID 86300874

IUPAC6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESC/C(=C\C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H16Cl2FNO2/c1-14(22-18(27)8-5-9-19(22)28)12-21(30)24-23(15-6-3-2-4-7-15)17-13-16(26)10-11-20(17)29-25(24)31/h2-13H,1H3,(H,29,31)/b14-12+
InChIKeyLCNOBTGKDUXGPQ-WYMLVPIESA-N
MW452.31 g/mol
LogP6.93
Rot. Bonds4

About 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 86300874) has the molecular formula C25H16Cl2FNO2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID86300874
Molecular FormulaC25H16Cl2FNO2
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESC/C(=C\C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H16Cl2FNO2/c1-14(22-18(27)8-5-9-19(22)28)12-21(30)24-23(15-6-3-2-4-7-15)17-13-16(26)10-11-20(17)29-25(24)31/h2-13H,1H3,(H,29,31)/b14-12+
InChIKeyLCNOBTGKDUXGPQ-WYMLVPIESA-N
XLogP6.93
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 86300874) is 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one is C/C(=C\C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)c1c(F)cccc1Cl.
What is the InChIKey of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is LCNOBTGKDUXGPQ-WYMLVPIESA-N. The full InChI is InChI=1S/C25H16Cl2FNO2/c1-14(22-18(27)8-5-9-19(22)28)12-21(30)24-23(15-6-3-2-4-7-15)17-13-16(26)10-11-20(17)29-25(24)31/h2-13H,1H3,(H,29,31)/b14-12+.
What are the key properties of 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 452.31 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 86300874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).