[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate

C17H18N2O7 — CID 90480570

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCn2ccc(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C17H18N2O7/c1-24-13-4-3-11(9-14(13)25-2)12(20)10-26-16(22)6-8-19-7-5-15(21)18-17(19)23/h3-5,7,9H,6,8,10H2,1-2H3,(H,18,21,23)
InChIKeyOTKVMFZEQLVIEE-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.37
Rot. Bonds8

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 90480570) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID90480570
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCn2ccc(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C17H18N2O7/c1-24-13-4-3-11(9-14(13)25-2)12(20)10-26-16(22)6-8-19-7-5-15(21)18-17(19)23/h3-5,7,9H,6,8,10H2,1-2H3,(H,18,21,23)
InChIKeyOTKVMFZEQLVIEE-UHFFFAOYSA-N
XLogP0.37
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62023747
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2078054
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632864
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1H-imidazol-2-one
CID 22456831
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-4-oxobutanoate
CID 33340979
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
CID 174964194
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306738
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate (CID 90480570) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate is COc1ccc(C(=O)COC(=O)CCn2ccc(=O)[nH]c2=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is OTKVMFZEQLVIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-24-13-4-3-11(9-14(13)25-2)12(20)10-26-16(22)6-8-19-7-5-15(21)18-17(19)23/h3-5,7,9H,6,8,10H2,1-2H3,(H,18,21,23).
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 362.34 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 90480570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).