methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate

C15H14O5 — CID 91295252

IUPACmethyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate
SMILESC=CC(=O)Oc1ccc(C=C(C(C)=O)C(=O)OC)cc1
InChIInChI=1S/C15H14O5/c1-4-14(17)20-12-7-5-11(6-8-12)9-13(10(2)16)15(18)19-3/h4-9H,1H2,2-3H3
InChIKeyLLMQDESTVGTOKU-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate

methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate (PubChem CID 91295252) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate
PubChem CID91295252
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate
SMILESC=CC(=O)Oc1ccc(C=C(C(C)=O)C(=O)OC)cc1
InChIInChI=1S/C15H14O5/c1-4-14(17)20-12-7-5-11(6-8-12)9-13(10(2)16)15(18)19-3/h4-9H,1H2,2-3H3
InChIKeyLLMQDESTVGTOKU-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate?
The IUPAC name of methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate (CID 91295252) is methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate?
The canonical SMILES for methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate is C=CC(=O)Oc1ccc(C=C(C(C)=O)C(=O)OC)cc1.
What is the InChIKey of methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate?
The InChIKey is LLMQDESTVGTOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-4-14(17)20-12-7-5-11(6-8-12)9-13(10(2)16)15(18)19-3/h4-9H,1H2,2-3H3.
What are the key properties of methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate?
methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate has a molecular weight of 274.27 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(4-prop-2-enoyloxyphenyl)methylidene]butanoate is sourced from PubChem (CID 91295252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).