methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate

C14H16O6 — CID 154024614

IUPACmethyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate
SMILESCCOc1cc(OC)cc(C(=O)CC(=O)C(=O)OC)c1
InChIInChI=1S/C14H16O6/c1-4-20-11-6-9(5-10(7-11)18-2)12(15)8-13(16)14(17)19-3/h5-7H,4,8H2,1-3H3
InChIKeyMYKMNYQYZMBAKF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.41
Rot. Bonds7

About methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate

methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate (PubChem CID 154024614) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate
PubChem CID154024614
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate
SMILESCCOc1cc(OC)cc(C(=O)CC(=O)C(=O)OC)c1
InChIInChI=1S/C14H16O6/c1-4-20-11-6-9(5-10(7-11)18-2)12(15)8-13(16)14(17)19-3/h5-7H,4,8H2,1-3H3
InChIKeyMYKMNYQYZMBAKF-UHFFFAOYSA-N
XLogP1.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
1-(3-ethoxy-5-methoxyphenyl)propan-2-one
CID 166641883
1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 129319908
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
methyl 3-amino-5-ethoxybenzoate
CID 45089063
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 126458118
N-[2-(3-ethoxyphenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113100586
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate (CID 154024614) is methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate is CCOc1cc(OC)cc(C(=O)CC(=O)C(=O)OC)c1.
What is the InChIKey of methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate?
The InChIKey is MYKMNYQYZMBAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-4-20-11-6-9(5-10(7-11)18-2)12(15)8-13(16)14(17)19-3/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate?
methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate has a molecular weight of 280.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 154024614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).