3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid

C16H16O5 — CID 139774449

IUPAC3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C16H16O5/c1-3-21-16(19)14(15(17)18)12-5-4-11-9-13(20-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,17,18)
InChIKeyCOMQCUOLBQMUKK-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.58
Rot. Bonds5

About 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid

3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid (PubChem CID 139774449) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
PubChem CID139774449
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C16H16O5/c1-3-21-16(19)14(15(17)18)12-5-4-11-9-13(20-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,17,18)
InChIKeyCOMQCUOLBQMUKK-UHFFFAOYSA-N
XLogP2.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 121437225
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
ethyl 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 21354872
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
2-(6-methoxynaphthalen-2-yl)-2-(propylamino)acetamide
CID 60795776
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid (CID 139774449) is 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid?
The InChIKey is COMQCUOLBQMUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-21-16(19)14(15(17)18)12-5-4-11-9-13(20-2)7-6-10(11)8-12/h4-9,14H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid?
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 139774449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).