1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C20H17ClFNO3 — CID 71588148

IUPAC1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H17ClFNO3/c1-20(2,3)23-10-15(19(25)26)18(24)14-8-16(22)13(9-17(14)23)11-4-6-12(21)7-5-11/h4-10H,1-3H3,(H,25,26)
InChIKeyVGMGVGJKAKLEOG-UHFFFAOYSA-N
MW373.81 g/mol
LogP4.91
Rot. Bonds2

About 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71588148) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID71588148
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Name1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H17ClFNO3/c1-20(2,3)23-10-15(19(25)26)18(24)14-8-16(22)13(9-17(14)23)11-4-6-12(21)7-5-11/h4-10H,1-3H3,(H,25,26)
InChIKeyVGMGVGJKAKLEOG-UHFFFAOYSA-N
XLogP4.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
CID 71588144
1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 71588152
7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10472868
1-tert-butyl-6-fluoro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 59439208
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 21220312
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 105487344
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid
CID 139640784
7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121357089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71588148) is 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VGMGVGJKAKLEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-20(2,3)23-10-15(19(25)26)18(24)14-8-16(22)13(9-17(14)23)11-4-6-12(21)7-5-11/h4-10H,1-3H3,(H,25,26).
What are the key properties of 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 373.81 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71588148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).