3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid

C21H18FNO6 — CID 68820294

IUPAC3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
SMILESCOCCOC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H18FNO6/c1-28-6-7-29-21(27)17-10-16(20(25)26)15-9-13(11-23-18(15)19(17)24)8-12-2-4-14(22)5-3-12/h2-5,9-11,24H,6-8H2,1H3,(H,25,26)
InChIKeyXPOBDMQEAWCBBX-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.17
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid

3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid (PubChem CID 68820294) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
PubChem CID68820294
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
SMILESCOCCOC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H18FNO6/c1-28-6-7-29-21(27)17-10-16(20(25)26)15-9-13(11-23-18(15)19(17)24)8-12-2-4-14(22)5-3-12/h2-5,9-11,24H,6-8H2,1H3,(H,25,26)
InChIKeyXPOBDMQEAWCBBX-UHFFFAOYSA-N
XLogP3.17
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
ethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762890
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate
CID 152573569
3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5,7-dicarboxamide
CID 59696515
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(2-methoxyacetyl)amino]quinoline-7-carboxylate
CID 59696459

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid (CID 68820294) is 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid is COCCOC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid?
The InChIKey is XPOBDMQEAWCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-28-6-7-29-21(27)17-10-16(20(25)26)15-9-13(11-23-18(15)19(17)24)8-12-2-4-14(22)5-3-12/h2-5,9-11,24H,6-8H2,1H3,(H,25,26).
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid?
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid is sourced from PubChem (CID 68820294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).