diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate

C18H22O6 — CID 71552891

IUPACdiethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H22O6/c1-5-23-17(20)16(18(21)24-6-2)12(3)11-15(19)13-7-9-14(22-4)10-8-13/h7-10H,5-6,11H2,1-4H3
InChIKeyUAYMNRZRCAUGRG-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.71
Rot. Bonds8

About diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate

diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate (PubChem CID 71552891) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate
PubChem CID71552891
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namediethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H22O6/c1-5-23-17(20)16(18(21)24-6-2)12(3)11-15(19)13-7-9-14(22-4)10-8-13/h7-10H,5-6,11H2,1-4H3
InChIKeyUAYMNRZRCAUGRG-UHFFFAOYSA-N
XLogP2.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
3-(4-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 165177985
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate?
The IUPAC name of diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate (CID 71552891) is diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)CC(=O)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate?
The InChIKey is UAYMNRZRCAUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-5-23-17(20)16(18(21)24-6-2)12(3)11-15(19)13-7-9-14(22-4)10-8-13/h7-10H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate?
diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate has a molecular weight of 334.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-methoxyphenyl)-4-oxobutan-2-ylidene]propanedioate is sourced from PubChem (CID 71552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).