3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid

C21H17NO6 — CID 171649071

IUPAC3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid
SMILESO=CCOc1ccc2ncc(C(CC(=O)O)c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C21H17NO6/c23-5-6-26-16-2-3-18-14(8-16)7-15(11-22-18)17(10-21(24)25)13-1-4-19-20(9-13)28-12-27-19/h1-5,7-9,11,17H,6,10,12H2,(H,24,25)
InChIKeyCKEZOIMERVEHJS-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.15
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid (PubChem CID 171649071) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid
PubChem CID171649071
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid
SMILESO=CCOc1ccc2ncc(C(CC(=O)O)c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C21H17NO6/c23-5-6-26-16-2-3-18-14(8-16)7-15(11-22-18)17(10-21(24)25)13-1-4-19-20(9-13)28-12-27-19/h1-5,7-9,11,17H,6,10,12H2,(H,24,25)
InChIKeyCKEZOIMERVEHJS-UHFFFAOYSA-N
XLogP3.15
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
CID 171649202
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 176514195
(E)-4-(1,3-benzodioxol-5-yloxy)but-2-enoic acid
CID 62343893
methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
CID 171649015
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
3-(1,3-benzodioxol-5-yloxy)pentanoic acid
CID 114990501
3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
CID 10118036

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid (CID 171649071) is 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid is O=CCOc1ccc2ncc(C(CC(=O)O)c3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid?
The InChIKey is CKEZOIMERVEHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-5-6-26-16-2-3-18-14(8-16)7-15(11-22-18)17(10-21(24)25)13-1-4-19-20(9-13)28-12-27-19/h1-5,7-9,11,17H,6,10,12H2,(H,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid has a molecular weight of 379.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[6-(2-oxoethoxy)quinolin-3-yl]propanoic acid is sourced from PubChem (CID 171649071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).