2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid

C21H21NO5 — CID 141141313

IUPAC2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid
SMILESCCOc1ccc(Cc2cn(CC(=O)O)c3ccc(OC)cc3c2=O)cc1
InChIInChI=1S/C21H21NO5/c1-3-27-16-6-4-14(5-7-16)10-15-12-22(13-20(23)24)19-9-8-17(26-2)11-18(19)21(15)25/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)
InChIKeyDBGTZBTZUAURRO-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.08
Rot. Bonds7

About 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid

2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid (PubChem CID 141141313) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid
PubChem CID141141313
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid
SMILESCCOc1ccc(Cc2cn(CC(=O)O)c3ccc(OC)cc3c2=O)cc1
InChIInChI=1S/C21H21NO5/c1-3-27-16-6-4-14(5-7-16)10-15-12-22(13-20(23)24)19-9-8-17(26-2)11-18(19)21(15)25/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)
InChIKeyDBGTZBTZUAURRO-UHFFFAOYSA-N
XLogP3.08
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-benzyl-6-methyl-4-oxoquinolin-1-yl)acetic acid
CID 141141284
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
CID 125264524
2-(4-ethoxyphenyl)-N-[(5-methoxy-1-methylindol-3-yl)methyl]acetamide
CID 110371484
2-[3-(2-aminoethyl)-6-methoxyindol-1-yl]acetic acid
CID 83945193
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
2-(3-benzoyl-6-ethoxy-4-oxoquinolin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 16825294
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2135099
2-[6-ethoxy-3-(4-methylbenzoyl)-4-oxoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 16825395
2-[6-ethoxy-3-(4-fluorobenzoyl)-4-oxoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 18560373
2-(3-benzoyl-6-ethoxy-4-oxoquinolin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 16825299
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
2-[4-oxo-3-[(2,3,4-trimethoxyphenyl)methyl]quinolin-1-yl]acetic acid
CID 141141369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid (CID 141141313) is 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid is CCOc1ccc(Cc2cn(CC(=O)O)c3ccc(OC)cc3c2=O)cc1.
What is the InChIKey of 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid?
The InChIKey is DBGTZBTZUAURRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-27-16-6-4-14(5-7-16)10-15-12-22(13-20(23)24)19-9-8-17(26-2)11-18(19)21(15)25/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid?
2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid has a molecular weight of 367.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid is sourced from PubChem (CID 141141313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).