methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate

C15H14O5 — CID 6366581

IUPACmethyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(OC)cc2)=C(C)C1=O
InChIInChI=1S/C15H14O5/c1-9-14(17)12(8-13(16)19-3)20-15(9)10-4-6-11(18-2)7-5-10/h4-8H,1-3H3/b12-8+
InChIKeyQDXBWYVMUJULHL-XYOKQWHBSA-N
MW274.27 g/mol
LogP2.08
Rot. Bonds3

About methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate

methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate (PubChem CID 6366581) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate
PubChem CID6366581
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Namemethyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(OC)cc2)=C(C)C1=O
InChIInChI=1S/C15H14O5/c1-9-14(17)12(8-13(16)19-3)20-15(9)10-4-6-11(18-2)7-5-10/h4-8H,1-3H3/b12-8+
InChIKeyQDXBWYVMUJULHL-XYOKQWHBSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate (CID 6366581) is methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate is COC(=O)/C=C1/OC(c2ccc(OC)cc2)=C(C)C1=O.
What is the InChIKey of methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate?
The InChIKey is QDXBWYVMUJULHL-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H14O5/c1-9-14(17)12(8-13(16)19-3)20-15(9)10-4-6-11(18-2)7-5-10/h4-8H,1-3H3/b12-8+.
What are the key properties of methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate?
methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate has a molecular weight of 274.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 6366581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).