ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate

C18H18O8 — CID 91099548

IUPACethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cccc(C(=O)CC(=O)C(=O)OCC)c1
InChIInChI=1S/C18H18O8/c1-3-25-17(23)15(21)9-13(19)11-6-5-7-12(8-11)14(20)10-16(22)18(24)26-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyMZEHFQRJHNAPQH-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.10
Rot. Bonds10

About ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate

ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate (PubChem CID 91099548) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
PubChem CID91099548
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Nameethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cccc(C(=O)CC(=O)C(=O)OCC)c1
InChIInChI=1S/C18H18O8/c1-3-25-17(23)15(21)9-13(19)11-6-5-7-12(8-11)14(20)10-16(22)18(24)26-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyMZEHFQRJHNAPQH-UHFFFAOYSA-N
XLogP1.10
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate with MolForge

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Related Compounds

ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
CID 134974701
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
CID 176980542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate (CID 91099548) is ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1cccc(C(=O)CC(=O)C(=O)OCC)c1.
What is the InChIKey of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate?
The InChIKey is MZEHFQRJHNAPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-3-25-17(23)15(21)9-13(19)11-6-5-7-12(8-11)14(20)10-16(22)18(24)26-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate?
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate has a molecular weight of 362.33 g/mol, XLogP of 1.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate is sourced from PubChem (CID 91099548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).