dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate

C17H20O7 — CID 122393832

IUPACdimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C17H20O7/c1-10(18)13(15(16(20)23-3)17(21)24-4)9-14(19)11-5-7-12(22-2)8-6-11/h5-8,13,15H,9H2,1-4H3
InChIKeyBOHHHMZHKPOBMN-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.44
Rot. Bonds8

About dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate

dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate (PubChem CID 122393832) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
PubChem CID122393832
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Namedimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C17H20O7/c1-10(18)13(15(16(20)23-3)17(21)24-4)9-14(19)11-5-7-12(22-2)8-6-11/h5-8,13,15H,9H2,1-4H3
InChIKeyBOHHHMZHKPOBMN-UHFFFAOYSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
CID 175383206
methyl 4-(4-methoxyphenyl)-4-oxo-2-thiophen-2-ylbutanoate
CID 54343280
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
3-amino-3-cyclopropyl-1-(4-methoxyphenyl)propan-1-one
CID 116608794
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 94262490
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate (CID 122393832) is dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate is COC(=O)C(C(=O)OC)C(CC(=O)c1ccc(OC)cc1)C(C)=O.
What is the InChIKey of dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate?
The InChIKey is BOHHHMZHKPOBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c1-10(18)13(15(16(20)23-3)17(21)24-4)9-14(19)11-5-7-12(22-2)8-6-11/h5-8,13,15H,9H2,1-4H3.
What are the key properties of dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate?
dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate has a molecular weight of 336.34 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate is sourced from PubChem (CID 122393832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).