ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate

C13H12O4 — CID 125464108

IUPACethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(=O)c2ccc(C)cc21
InChIInChI=1S/C13H12O4/c1-3-16-12(14)7-11-10-6-8(2)4-5-9(10)13(15)17-11/h4-7H,3H2,1-2H3/b11-7-
InChIKeyCSFSLQRXEQBOKD-XFFZJAGNSA-N
MW232.23 g/mol
LogP2.07
Rot. Bonds2

About ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate

ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate (PubChem CID 125464108) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
PubChem CID125464108
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Nameethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(=O)c2ccc(C)cc21
InChIInChI=1S/C13H12O4/c1-3-16-12(14)7-11-10-6-8(2)4-5-9(10)13(15)17-11/h4-7H,3H2,1-2H3/b11-7-
InChIKeyCSFSLQRXEQBOKD-XFFZJAGNSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate (CID 125464108) is ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate is CCOC(=O)/C=C1\OC(=O)c2ccc(C)cc21.
What is the InChIKey of ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
The InChIKey is CSFSLQRXEQBOKD-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-16-12(14)7-11-10-6-8(2)4-5-9(10)13(15)17-11/h4-7H,3H2,1-2H3/b11-7-.
What are the key properties of ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate?
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate has a molecular weight of 232.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 125464108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).