methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate

C14H14O6 — CID 57301412

IUPACmethyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1ccc(OC)c2c1OCO2)C(C)=O
InChIInChI=1S/C14H14O6/c1-8(15)10(14(16)18-3)6-9-4-5-11(17-2)13-12(9)19-7-20-13/h4-6H,7H2,1-3H3
InChIKeyIJKKDTXCPRMZNH-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.57
Rot. Bonds4

About methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate

methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate (PubChem CID 57301412) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate
PubChem CID57301412
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namemethyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1ccc(OC)c2c1OCO2)C(C)=O
InChIInChI=1S/C14H14O6/c1-8(15)10(14(16)18-3)6-9-4-5-11(17-2)13-12(9)19-7-20-13/h4-6H,7H2,1-3H3
InChIKeyIJKKDTXCPRMZNH-UHFFFAOYSA-N
XLogP1.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.57
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'}

Analyze methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
methyl 7-methoxy-1,3-benzodioxole-4-carboxylate
CID 19967040
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 21237148
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
CID 15065252
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
4-methoxy-7-propyl-1,3-benzodioxole
CID 14601156
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate (CID 57301412) is methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate is COC(=O)C(=Cc1ccc(OC)c2c1OCO2)C(C)=O.
What is the InChIKey of methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate?
The InChIKey is IJKKDTXCPRMZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-8(15)10(14(16)18-3)6-9-4-5-11(17-2)13-12(9)19-7-20-13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate?
methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate has a molecular weight of 278.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-methoxy-1,3-benzodioxol-4-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 57301412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).