3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one

C23H16Cl2F2N2O2 — CID 154469249

IUPAC3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one
SMILESCC(O)c1cc2cc(CCC(=O)c3cc4cccc(F)c4nc3Cl)cc(F)c2nc1Cl
InChIInChI=1S/C23H16Cl2F2N2O2/c1-11(30)15-10-14-7-12(8-18(27)21(14)29-22(15)24)5-6-19(31)16-9-13-3-2-4-17(26)20(13)28-23(16)25/h2-4,7-11,30H,5-6H2,1H3
InChIKeyZTEDDFJLARGGMX-UHFFFAOYSA-N
MW461.30 g/mol
LogP6.24
Rot. Bonds5

About 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one

3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one (PubChem CID 154469249) has the molecular formula C23H16Cl2F2N2O2 and a molecular weight of 461.30 g/mol. Its IUPAC name is 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one
PubChem CID154469249
Molecular FormulaC23H16Cl2F2N2O2
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC Name3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one
SMILESCC(O)c1cc2cc(CCC(=O)c3cc4cccc(F)c4nc3Cl)cc(F)c2nc1Cl
InChIInChI=1S/C23H16Cl2F2N2O2/c1-11(30)15-10-14-7-12(8-18(27)21(14)29-22(15)24)5-6-19(31)16-9-13-3-2-4-17(26)20(13)28-23(16)25/h2-4,7-11,30H,5-6H2,1H3
InChIKeyZTEDDFJLARGGMX-UHFFFAOYSA-N
XLogP6.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-8-methylquinoline-3-carboxylic acid
CID 1133158
2-Chloro-6,8-dimethylquinoline-3-carboxylic acid
CID 1133161
2-Chloro-4-(chloromethyl)-7-fluoro-6-methylquinoline-3-carboxylic acid
CID 17841036
3-Chloro-4-(2-fluorophenyl)-2-methylquinoline-6-carboxylic acid
CID 67961151
3-Chloro-4-(2,4-difluorophenyl)-2-methylquinoline-6-carboxylic acid
CID 67961152
3-Chloro-4-(4-fluorophenyl)-2-methylquinoline-6-carboxylic acid
CID 67961200
2-Chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 86645339
2-Chloro-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 114553197
(4-Chloro-3-(4-fluorobenzyl)-2-methoxyquinolin-6-yl)(2,6-dimethylpyridin-3-yl)methanone
CID 118006456
6-Chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid
CID 123517968
8-Chloro-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
CID 159565850
8-Chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
CID 159957654

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one?
The IUPAC name of 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one (CID 154469249) is 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one.
What is the SMILES notation for 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one?
The canonical SMILES for 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one is CC(O)c1cc2cc(CCC(=O)c3cc4cccc(F)c4nc3Cl)cc(F)c2nc1Cl.
What is the InChIKey of 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one?
The InChIKey is ZTEDDFJLARGGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N2O2/c1-11(30)15-10-14-7-12(8-18(27)21(14)29-22(15)24)5-6-19(31)16-9-13-3-2-4-17(26)20(13)28-23(16)25/h2-4,7-11,30H,5-6H2,1H3.
What are the key properties of 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one?
3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one has a molecular weight of 461.30 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-8-fluoro-3-(1-hydroxyethyl)quinolin-6-yl]-1-(2-chloro-8-fluoroquinolin-3-yl)propan-1-one is sourced from PubChem (CID 154469249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).