methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate

C12H12O3 — CID 53384047

IUPACmethyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate
SMILESCOC(=O)/C=C1\OCc2cc(C)ccc21
InChIInChI=1S/C12H12O3/c1-8-3-4-10-9(5-8)7-15-11(10)6-12(13)14-2/h3-6H,7H2,1-2H3/b11-6-
InChIKeyXEGKRIDKBIHCSC-WDZFZDKYSA-N
MW204.22 g/mol
LogP2.04
Rot. Bonds1

About methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate

methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate (PubChem CID 53384047) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate
PubChem CID53384047
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate
SMILESCOC(=O)/C=C1\OCc2cc(C)ccc21
InChIInChI=1S/C12H12O3/c1-8-3-4-10-9(5-8)7-15-11(10)6-12(13)14-2/h3-6H,7H2,1-2H3/b11-6-
InChIKeyXEGKRIDKBIHCSC-WDZFZDKYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate (CID 53384047) is methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate is COC(=O)/C=C1\OCc2cc(C)ccc21.
What is the InChIKey of methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate?
The InChIKey is XEGKRIDKBIHCSC-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-3-4-10-9(5-8)7-15-11(10)6-12(13)14-2/h3-6H,7H2,1-2H3/b11-6-.
What are the key properties of methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate?
methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate has a molecular weight of 204.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(5-methyl-3H-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 53384047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).