methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate

C13H14O4 — CID 70489657

IUPACmethyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccccc1OC)C(C)=O
InChIInChI=1S/C13H14O4/c1-9(14)11(13(15)17-3)8-10-6-4-5-7-12(10)16-2/h4-8H,1-3H3/b11-8-
InChIKeyHTYYLUDEUZPDLJ-FLIBITNWSA-N
MW234.25 g/mol
LogP1.84
Rot. Bonds4

About methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate

methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate (PubChem CID 70489657) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
PubChem CID70489657
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C\c1ccccc1OC)C(C)=O
InChIInChI=1S/C13H14O4/c1-9(14)11(13(15)17-3)8-10-6-4-5-7-12(10)16-2/h4-8H,1-3H3/b11-8-
InChIKeyHTYYLUDEUZPDLJ-FLIBITNWSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate
CID 57301412
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
(2E)-2-[(2-methoxyphenyl)methylidene]-N-(4-nitrophenyl)-3-oxobutanamide
CID 6523721
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
CID 75539548
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
(E)-4-(2-methoxyphenyl)-3-pyridin-2-ylbut-3-en-2-one
CID 67850877
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate (CID 70489657) is methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate is COC(=O)/C(=C\c1ccccc1OC)C(C)=O.
What is the InChIKey of methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate?
The InChIKey is HTYYLUDEUZPDLJ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(14)11(13(15)17-3)8-10-6-4-5-7-12(10)16-2/h4-8H,1-3H3/b11-8-.
What are the key properties of methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate?
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate has a molecular weight of 234.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 70489657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).