6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid

C17H9Br2F2NO3 — CID 2329716

IUPAC6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C17H9Br2F2NO3/c18-9-5-11-12(16(23)24)7-14(22-15(11)13(19)6-9)8-1-3-10(4-2-8)25-17(20)21/h1-7,17H,(H,23,24)
InChIKeyHLZQDVZTVXDGRT-UHFFFAOYSA-N
MW473.07 g/mol
LogP5.73
Rot. Bonds4

About 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid

6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid (PubChem CID 2329716) has the molecular formula C17H9Br2F2NO3 and a molecular weight of 473.07 g/mol. Its IUPAC name is 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid
PubChem CID2329716
Molecular FormulaC17H9Br2F2NO3
Molecular Weight473.07 g/mol
Exact Mass470.89
IUPAC Name6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C17H9Br2F2NO3/c18-9-5-11-12(16(23)24)7-14(22-15(11)13(19)6-9)8-1-3-10(4-2-8)25-17(20)21/h1-7,17H,(H,23,24)
InChIKeyHLZQDVZTVXDGRT-UHFFFAOYSA-N
XLogP5.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.07
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
6-Bromo-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
CID 998076
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(4-Bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 5275522
6-Bromo-2-(4-bromophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 5275531
2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 5735793
6-Fluoro-3-methyl-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 13960632
6-Fluoro-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 53357599
2-(4-Phenoxyphenyl)quinoline-4-carboxylic acid
CID 71817178
2-(3-Methoxyphenyl)quinoline-4-carboxylic acid
CID 673666
2-(1,3-Benzodioxol-5-yl)-6-bromoquinoline-4-carboxylic acid
CID 1002526

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid (CID 2329716) is 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid?
The InChIKey is HLZQDVZTVXDGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2F2NO3/c18-9-5-11-12(16(23)24)7-14(22-15(11)13(19)6-9)8-1-3-10(4-2-8)25-17(20)21/h1-7,17H,(H,23,24).
What are the key properties of 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid?
6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid has a molecular weight of 473.07 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 2329716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).