2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid

C18H18O5 — CID 129239076

IUPAC2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid
SMILESCOc1cccc(C(C(=O)O)C(=O)OC(C)c2ccccc2)c1
InChIInChI=1S/C18H18O5/c1-12(13-7-4-3-5-8-13)23-18(21)16(17(19)20)14-9-6-10-15(11-14)22-2/h3-12,16H,1-2H3,(H,19,20)
InChIKeyZQHCOZGEZCSNAH-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.17
Rot. Bonds6

About 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid

2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid (PubChem CID 129239076) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid
PubChem CID129239076
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid
SMILESCOc1cccc(C(C(=O)O)C(=O)OC(C)c2ccccc2)c1
InChIInChI=1S/C18H18O5/c1-12(13-7-4-3-5-8-13)23-18(21)16(17(19)20)14-9-6-10-15(11-14)22-2/h3-12,16H,1-2H3,(H,19,20)
InChIKeyZQHCOZGEZCSNAH-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.17
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

2-(3-methoxyphenyl)-3-nitroso-3-oxopropanoic acid
CID 129239099
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
2-[(1R)-1-(3-methoxyphenyl)ethoxy]carbonylbenzoic acid
CID 146474488
2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid
CID 129239231
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
3-fluoro-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 105465807
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
2-amino-3-fluoro-3-(3-methoxyphenyl)propanoic acid
CID 105466535

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid?
The IUPAC name of 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid (CID 129239076) is 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid is COc1cccc(C(C(=O)O)C(=O)OC(C)c2ccccc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid?
The InChIKey is ZQHCOZGEZCSNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12(13-7-4-3-5-8-13)23-18(21)16(17(19)20)14-9-6-10-15(11-14)22-2/h3-12,16H,1-2H3,(H,19,20).
What are the key properties of 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid?
2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid is sourced from PubChem (CID 129239076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).