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

C21H18FNO5 — CID 58762944

IUPAC7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H18FNO5/c1-3-28-21(26)17-10-16(20(24)25)15-9-13(11-23-18(15)19(17)27-2)8-12-4-6-14(22)7-5-12/h4-7,9-11H,3,8H2,1-2H3,(H,24,25)
InChIKeyVASOVYGZHCWUSR-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.85
Rot. Bonds6

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

7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid (PubChem CID 58762944) has the molecular formula C21H18FNO5 and a molecular weight of 383.38 g/mol. Its IUPAC name is 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
PubChem CID58762944
Molecular FormulaC21H18FNO5
Molecular Weight383.38 g/mol
Exact Mass383.12
IUPAC Name7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H18FNO5/c1-3-28-21(26)17-10-16(20(24)25)15-9-13(11-23-18(15)19(17)27-2)8-12-4-6-14(22)7-5-12/h4-7,9-11H,3,8H2,1-2H3,(H,24,25)
InChIKeyVASOVYGZHCWUSR-UHFFFAOYSA-N
XLogP3.85
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl)benzoate
CID 44414030
ethyl 2-(7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl)benzoate
CID 44414031
Octyl 8-hydroxyquinoline-5-carboxylate
CID 125377518
3-Hydroxy-7,8-dimethyl-2-(3-(trifluoromethoxy)phenyl)quinoline-4-carboxylic acid
CID 16099944
Methyl 8-acetyloxyquinoline-5-carboxylate
CID 44887535
8-methoxyquinoline-5-carboxylic Acid
CID 10262288
Ethyl 8-hydroxyquinoline-7-carboxylate
CID 459618
2-Diethylaminoethyl 8-hydroxyquinoline-7-carboxylate
CID 6481989
Benzyl 8-hydroxyquinoline-7-carboxylate
CID 44419272
3-(5-Fluoro-2-methoxyphenyl)quinoline-5,8-dicarboxylic acid
CID 171349573
3-(4-Fluoro-3-methoxyphenyl)quinoline-5,8-dicarboxylic acid
CID 171352842
Methyl 3-[2-fluoro-5-(2-hydroxyethyl)-8-methoxyphenanthridin-5-ium-9-yl]benzoate bromide
CID 177650487

Frequently Asked Questions

What is the IUPAC name of 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The IUPAC name of 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid (CID 58762944) is 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid.
What is the SMILES notation for 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The canonical SMILES for 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid is CCOC(=O)c1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The InChIKey is VASOVYGZHCWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5/c1-3-28-21(26)17-10-16(20(24)25)15-9-13(11-23-18(15)19(17)27-2)8-12-4-6-14(22)7-5-12/h4-7,9-11H,3,8H2,1-2H3,(H,24,25).
What are the key properties of 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxycarbonyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid is sourced from PubChem (CID 58762944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).