4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid

C19H20O6 — CID 123896806

IUPAC4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid
SMILESCOc1ccccc1-c1ccc(OCCOC(=O)CCC(=O)O)cc1
InChIInChI=1S/C19H20O6/c1-23-17-5-3-2-4-16(17)14-6-8-15(9-7-14)24-12-13-25-19(22)11-10-18(20)21/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyBOONQPOOPHAGMG-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.15
Rot. Bonds9

About 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid

4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 123896806) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid
PubChem CID123896806
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid
SMILESCOc1ccccc1-c1ccc(OCCOC(=O)CCC(=O)O)cc1
InChIInChI=1S/C19H20O6/c1-23-17-5-3-2-4-16(17)14-6-8-15(9-7-14)24-12-13-25-19(22)11-10-18(20)21/h2-9H,10-13H2,1H3,(H,20,21)
InChIKeyBOONQPOOPHAGMG-UHFFFAOYSA-N
XLogP3.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bisphenol A diglycidyl ether dimethacrylate
CID 15284
Sobetirome
CID 9862248
Diethylstilbestrol Dipropionate
CID 657220
Sarpogrelate
CID 5160
Clinofibrate
CID 2787
Bisphenol A bis(2-hydroxypropyl) ether
CID 8306
LT175
CID 11483970
Diacryl
CID 90508
Bisphenol A diglycidyl ether diacrylate
CID 92212
Bisphenol A bis(2-hydroxyethyl)ether
CID 61909
Dienestrol diacetate
CID 5805243
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid (CID 123896806) is 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid is COc1ccccc1-c1ccc(OCCOC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is BOONQPOOPHAGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-23-17-5-3-2-4-16(17)14-6-8-15(9-7-14)24-12-13-25-19(22)11-10-18(20)21/h2-9H,10-13H2,1H3,(H,20,21).
What are the key properties of 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid?
4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 344.36 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 123896806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).