1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate

C22H24O6 — CID 174482969

IUPAC1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H24O6/c1-3-19(21(24)26-4-2)22(25)28-15-20(23)17-10-12-18(13-11-17)27-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3
InChIKeyIYCUYSBQMIHVDY-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.58
Rot. Bonds10

About 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate

1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate (PubChem CID 174482969) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
PubChem CID174482969
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H24O6/c1-3-19(21(24)26-4-2)22(25)28-15-20(23)17-10-12-18(13-11-17)27-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3
InChIKeyIYCUYSBQMIHVDY-UHFFFAOYSA-N
XLogP3.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 4269875
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 2429143
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-acetyloxybenzoate
CID 1009884
4-phenylmethoxybenzoic acid
CID 68896574
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate (CID 174482969) is 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate?
The InChIKey is IYCUYSBQMIHVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-3-19(21(24)26-4-2)22(25)28-15-20(23)17-10-12-18(13-11-17)27-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate?
1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate has a molecular weight of 384.43 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate is sourced from PubChem (CID 174482969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).