ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate

C22H24O6 — CID 19002344

IUPACethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(CCC(=O)c1ccccc1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24O6/c1-4-28-22(25)17(11-12-18(23)15-8-6-5-7-9-15)21(24)16-10-13-19(26-2)20(14-16)27-3/h5-10,13-14,17H,4,11-12H2,1-3H3
InChIKeySTBVHVGRCYVBNS-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.73
Rot. Bonds10

About ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate

ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate (PubChem CID 19002344) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate
PubChem CID19002344
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(CCC(=O)c1ccccc1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24O6/c1-4-28-22(25)17(11-12-18(23)15-8-6-5-7-9-15)21(24)16-10-13-19(26-2)20(14-16)27-3/h5-10,13-14,17H,4,11-12H2,1-3H3
InChIKeySTBVHVGRCYVBNS-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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

ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
diethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl]propanedioate
CID 102243693
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
2-(aminomethyl)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 116574532
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate (CID 19002344) is ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate is CCOC(=O)C(CCC(=O)c1ccccc1)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate?
The InChIKey is STBVHVGRCYVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-4-28-22(25)17(11-12-18(23)15-8-6-5-7-9-15)21(24)16-10-13-19(26-2)20(14-16)27-3/h5-10,13-14,17H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate?
ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate has a molecular weight of 384.43 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxybenzoyl)-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 19002344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).