1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid

C20H18FNO3 — CID 71588144

IUPAC1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3)cc21
InChIInChI=1S/C20H18FNO3/c1-20(2,3)22-11-15(19(24)25)18(23)14-9-16(21)13(10-17(14)22)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,24,25)
InChIKeyDMUJTVAVTXYTJV-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.26
Rot. Bonds2

About 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid

1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid (PubChem CID 71588144) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
PubChem CID71588144
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3)cc21
InChIInChI=1S/C20H18FNO3/c1-20(2,3)22-11-15(19(24)25)18(23)14-9-16(21)13(10-17(14)22)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,24,25)
InChIKeyDMUJTVAVTXYTJV-UHFFFAOYSA-N
XLogP4.26
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71588148
1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 71588152
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
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
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 21220312
7-(1,3-benzoxazol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10831805
5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634
7-(2-amino-4-pyridinyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 174358365
1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 67940770
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid (CID 71588144) is 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3)cc21.
What is the InChIKey of 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid?
The InChIKey is DMUJTVAVTXYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-20(2,3)22-11-15(19(24)25)18(23)14-9-16(21)13(10-17(14)22)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,24,25).
What are the key properties of 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid?
1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 71588144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).