ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate

C25H19ClFNO4 — CID 71457000

IUPACethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3ccccc3Cl)c2)[nH]c2cc(OC)c(F)cc2c1=O
InChIInChI=1S/C25H19ClFNO4/c1-3-32-25(30)22-23(28-20-13-21(31-2)19(27)12-17(20)24(22)29)15-8-6-7-14(11-15)16-9-4-5-10-18(16)26/h4-13H,3H2,1-2H3,(H,28,29)
InChIKeyUKGOAEGTOJGOKO-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.84
Rot. Bonds5

About ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 71457000) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID71457000
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Nameethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3ccccc3Cl)c2)[nH]c2cc(OC)c(F)cc2c1=O
InChIInChI=1S/C25H19ClFNO4/c1-3-32-25(30)22-23(28-20-13-21(31-2)19(27)12-17(20)24(22)29)15-8-6-7-14(11-15)16-9-4-5-10-18(16)26/h4-13H,3H2,1-2H3,(H,28,29)
InChIKeyUKGOAEGTOJGOKO-UHFFFAOYSA-N
XLogP5.84
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

6-[(3-Chloro-2-fluoro-phenyl)methyl]-1-(2-hydroxyethyl)-7-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 5277051
6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)butyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 5277141
6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxy-ethyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 5277145
ethyl 7-methoxy-2-(3-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 45103531
ethyl 7-methoxy-2-(m-tolyl)-4-oxo-1H-quinoline-3-carboxylate
CID 46884041
ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylate
CID 46884042
ethyl 2-(3-chlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884043
ethyl 6-fluoro-7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate
CID 71451663
ethyl 2-(3-fluoro-5-methoxy-phenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71451676
ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71453506
ethyl 2-(3-isopropoxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71453508
ethyl 7-methoxy-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1H-quinoline-3-carboxylate
CID 71455219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 71457000) is ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(-c3ccccc3Cl)c2)[nH]c2cc(OC)c(F)cc2c1=O.
What is the InChIKey of ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is UKGOAEGTOJGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-3-32-25(30)22-23(28-20-13-21(31-2)19(27)12-17(20)24(22)29)15-8-6-7-14(11-15)16-9-4-5-10-18(16)26/h4-13H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 451.88 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-chlorophenyl)phenyl]-6-fluoro-7-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71457000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).