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

C17H18O5 — CID 101052171

IUPAC3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H18O5/c1-4-22-16(20)17(2,15(18)19)13-7-5-12-10-14(21-3)8-6-11(12)9-13/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyZFTSVHSNPNJUKT-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.75
Rot. Bonds5

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

3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 101052171) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
PubChem CID101052171
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C17H18O5/c1-4-22-16(20)17(2,15(18)19)13-7-5-12-10-14(21-3)8-6-11(12)9-13/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyZFTSVHSNPNJUKT-UHFFFAOYSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.75
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 (3R)-3-hydroxy-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 93483561
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
3-(ethylamino)-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 65234037
diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
CID 67694991
2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 21406747
ethyl 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 21354872
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid (CID 101052171) is 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(C(=O)O)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is ZFTSVHSNPNJUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-4-22-16(20)17(2,15(18)19)13-7-5-12-10-14(21-3)8-6-11(12)9-13/h5-10H,4H2,1-3H3,(H,18,19).
What are the key properties of 3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid?
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.75, 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)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 101052171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).