4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid

C18H18O5 — CID 82267158

IUPAC4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(Oc2ccccc2)cc1C(=O)CCC(=O)O
InChIInChI=1S/C18H18O5/c1-2-22-17-10-8-14(23-13-6-4-3-5-7-13)12-15(17)16(19)9-11-18(20)21/h3-8,10,12H,2,9,11H2,1H3,(H,20,21)
InChIKeyJWKPURLASARPNU-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.93
Rot. Bonds8

About 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid

4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid (PubChem CID 82267158) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
PubChem CID82267158
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(Oc2ccccc2)cc1C(=O)CCC(=O)O
InChIInChI=1S/C18H18O5/c1-2-22-17-10-8-14(23-13-6-4-3-5-7-13)12-15(17)16(19)9-11-18(20)21/h3-8,10,12H,2,9,11H2,1H3,(H,20,21)
InChIKeyJWKPURLASARPNU-UHFFFAOYSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267164
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
CID 82051081
ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742859
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
4-oxo-4-(2-phenoxyphenyl)butanoic acid
CID 11536339
propan-2-yl 5-phenoxy-2-propoxybenzoate
CID 82552129
(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
CID 82267193
ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742813
(2-ethoxy-5-phenoxyphenyl)methanamine
CID 82267172
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
2-ethoxy-5-phenoxybenzenesulfonamide
CID 155234436

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid (CID 82267158) is 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid is CCOc1ccc(Oc2ccccc2)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid?
The InChIKey is JWKPURLASARPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-22-17-10-8-14(23-13-6-4-3-5-7-13)12-15(17)16(19)9-11-18(20)21/h3-8,10,12H,2,9,11H2,1H3,(H,20,21).
What are the key properties of 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid?
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82267158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).