5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid

C24H17BrFNO3 — CID 59696323

IUPAC5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
SMILESO=C(O)c1cc(Br)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C24H17BrFNO3/c25-21-12-20(24(28)29)23(30-14-16-4-2-1-3-5-16)22-19(21)11-17(13-27-22)10-15-6-8-18(26)9-7-15/h1-9,11-13H,10,14H2,(H,28,29)
InChIKeyNFAFCYJGLZAMFQ-UHFFFAOYSA-N
MW466.31 g/mol
LogP6.00
Rot. Bonds6

About 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid

5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid (PubChem CID 59696323) has the molecular formula C24H17BrFNO3 and a molecular weight of 466.31 g/mol. Its IUPAC name is 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
PubChem CID59696323
Molecular FormulaC24H17BrFNO3
Molecular Weight466.31 g/mol
Exact Mass465.04
IUPAC Name5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
SMILESO=C(O)c1cc(Br)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C24H17BrFNO3/c25-21-12-20(24(28)29)23(30-14-16-4-2-1-3-5-16)22-19(21)11-17(13-27-22)10-15-6-8-18(26)9-7-15/h1-9,11-13H,10,14H2,(H,28,29)
InChIKeyNFAFCYJGLZAMFQ-UHFFFAOYSA-N
XLogP6.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.31
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
CID 59696278
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
5,7-dibromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol
CID 58763099
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
ethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762890
[5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinolin-7-yl] acetate
CID 58762964
oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 59696285
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid?
The IUPAC name of 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid (CID 59696323) is 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid.
What is the SMILES notation for 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid?
The canonical SMILES for 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid is O=C(O)c1cc(Br)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.
What is the InChIKey of 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid?
The InChIKey is NFAFCYJGLZAMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFNO3/c25-21-12-20(24(28)29)23(30-14-16-4-2-1-3-5-16)22-19(21)11-17(13-27-22)10-15-6-8-18(26)9-7-15/h1-9,11-13H,10,14H2,(H,28,29).
What are the key properties of 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid?
5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid has a molecular weight of 466.31 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid is sourced from PubChem (CID 59696323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).