3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid

C15H14O4 — CID 170886868

IUPAC3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
SMILESCCOc1ccc2ccccc2c1C(=O)CC(=O)O
InChIInChI=1S/C15H14O4/c1-2-19-13-8-7-10-5-3-4-6-11(10)15(13)12(16)9-14(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyHETQVFSWFPXPOC-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.90
Rot. Bonds5

About 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid

3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid (PubChem CID 170886868) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
PubChem CID170886868
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
SMILESCCOc1ccc2ccccc2c1C(=O)CC(=O)O
InChIInChI=1S/C15H14O4/c1-2-19-13-8-7-10-5-3-4-6-11(10)15(13)12(16)9-14(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyHETQVFSWFPXPOC-UHFFFAOYSA-N
XLogP2.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
CID 82550382
2-(diethylamino)-1-(2-ethoxynaphthalen-1-yl)ethanone
CID 82051032
N-[(2S)-butan-2-yl]-2-ethoxynaphthalene-1-carboxamide
CID 9497386
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
3-(2-ethoxyphenyl)-3-oxopropanoic acid
CID 170886850
2-ethoxy-N-(3-hydroxy-3-phenylpropyl)naphthalene-1-carboxamide
CID 90499582
2-ethoxy-N-(2-ethoxypyrimidin-5-yl)naphthalene-1-carboxamide
CID 122301952
2-ethoxy-N-(2-propan-2-ylphenyl)naphthalene-1-carboxamide
CID 9497351
2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
CID 126570485
3-[(2-ethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 102536565
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid (CID 170886868) is 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid is CCOc1ccc2ccccc2c1C(=O)CC(=O)O.
What is the InChIKey of 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid?
The InChIKey is HETQVFSWFPXPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-2-19-13-8-7-10-5-3-4-6-11(10)15(13)12(16)9-14(17)18/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid?
3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid has a molecular weight of 258.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170886868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).