propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate

C16H20O5 — CID 21237148

IUPACpropan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
SMILESCOc1ccc(/C=C(/C(C)=O)C(=O)OC(C)C)c(OC)c1
InChIInChI=1S/C16H20O5/c1-10(2)21-16(18)14(11(3)17)8-12-6-7-13(19-4)9-15(12)20-5/h6-10H,1-5H3/b14-8-
InChIKeyJNURTLXGUCTPFT-ZSOIEALJSA-N
MW292.33 g/mol
LogP2.63
Rot. Bonds6

About propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate

propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate (PubChem CID 21237148) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
PubChem CID21237148
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namepropan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
SMILESCOc1ccc(/C=C(/C(C)=O)C(=O)OC(C)C)c(OC)c1
InChIInChI=1S/C16H20O5/c1-10(2)21-16(18)14(11(3)17)8-12-6-7-13(19-4)9-15(12)20-5/h6-10H,1-5H3/b14-8-
InChIKeyJNURTLXGUCTPFT-ZSOIEALJSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.63
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'}

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
CID 79016965
2-[(2,4-dimethoxyphenyl)methylidene]-N,N'-diphenylpropanediamide
CID 9446851
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 143192374
1-(3-bromo-2-methylprop-1-enyl)-2,4-dimethoxybenzene
CID 79322600
2,4-dimethoxy-1-[2-(4-methylphenyl)prop-1-enyl]benzene
CID 59073216
(E)-4-(2,4-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093699
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 73389413
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate (CID 21237148) is propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate is COc1ccc(/C=C(/C(C)=O)C(=O)OC(C)C)c(OC)c1.
What is the InChIKey of propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate?
The InChIKey is JNURTLXGUCTPFT-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H20O5/c1-10(2)21-16(18)14(11(3)17)8-12-6-7-13(19-4)9-15(12)20-5/h6-10H,1-5H3/b14-8-.
What are the key properties of propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate?
propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate has a molecular weight of 292.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 21237148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).