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

C25H20FNO3 — CID 59696278

IUPAC3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
SMILESCc1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C25H20FNO3/c1-16-11-22(25(28)29)21-13-19(12-17-7-9-20(26)10-8-17)14-27-23(21)24(16)30-15-18-5-3-2-4-6-18/h2-11,13-14H,12,15H2,1H3,(H,28,29)
InChIKeyAZLRYYHQJGCGEP-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.55
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid (PubChem CID 59696278) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
PubChem CID59696278
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
SMILESCc1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1
InChIInChI=1S/C25H20FNO3/c1-16-11-22(25(28)29)21-13-19(12-17-7-9-20(26)10-8-17)14-27-23(21)24(16)30-15-18-5-3-2-4-6-18/h2-11,13-14H,12,15H2,1H3,(H,28,29)
InChIKeyAZLRYYHQJGCGEP-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
CID 59696323
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438
1-benzyl-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 68701294
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
methyl 5-(dimethylsulfamoylamino)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 59696409
oxan-4-yl 3-[(4-fluorophenyl)methyl]-5-iodo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 59696285
methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 142873195

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid (CID 59696278) is 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid is Cc1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OCc1ccccc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid?
The InChIKey is AZLRYYHQJGCGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3/c1-16-11-22(25(28)29)21-13-19(12-17-7-9-20(26)10-8-17)14-27-23(21)24(16)30-15-18-5-3-2-4-6-18/h2-11,13-14H,12,15H2,1H3,(H,28,29).
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid?
3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid is sourced from PubChem (CID 59696278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).