1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid

C23H24FNO4 — CID 71588151

IUPAC1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1
InChIInChI=1S/C23H24FNO4/c1-13(2)29-15-8-6-14(7-9-15)16-11-20-17(10-19(16)24)21(26)18(22(27)28)12-25(20)23(3,4)5/h6-13H,1-5H3,(H,27,28)
InChIKeyBYTYEPHZSCJPOR-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.05
Rot. Bonds4

About 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid

1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid (PubChem CID 71588151) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid
PubChem CID71588151
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1
InChIInChI=1S/C23H24FNO4/c1-13(2)29-15-8-6-14(7-9-15)16-11-20-17(10-19(16)24)21(26)18(22(27)28)12-25(20)23(3,4)5/h6-13H,1-5H3,(H,27,28)
InChIKeyBYTYEPHZSCJPOR-UHFFFAOYSA-N
XLogP5.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 1476756
Droxacin
CID 170314
CP 115953
CID 119367
ethyl 2-methyl-4-oxo-7-[[4-(trifluoromethoxy)phenyl]methyl]-1H-quinoline-3-carboxylate
CID 73350929
4-Hydroxy-7-benzyloxyquinoline-3-carboxylic acid
CID 328505
5,8-Difluoro-1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 24751745
Ethyl 7-benzyloxy-1-ethyl-4-oxo-1,4-dihydro-quinoline-3-carboxylate
CID 44536525
ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 4-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607695
methyl 7-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126775
methyl 7-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-oxo-1H-quinoline-3-carboxylate
CID 135126791
7-Methoxy-1-octyl-4-oxoquinoline-3-carboxylic acid
CID 142567537

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid (CID 71588151) is 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid is CC(C)Oc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid?
The InChIKey is BYTYEPHZSCJPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-13(2)29-15-8-6-14(7-9-15)16-11-20-17(10-19(16)24)21(26)18(22(27)28)12-25(20)23(3,4)5/h6-13H,1-5H3,(H,27,28).
What are the key properties of 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid?
1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-fluoro-4-oxo-7-(4-propan-2-yloxyphenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 71588151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).