methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate

C13H10O4 — CID 703028

IUPACmethyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate
SMILESCOC(=O)/C=C1/OC(c2ccccc2)=CC1=O
InChIInChI=1S/C13H10O4/c1-16-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-8H,1H3/b12-8+
InChIKeyBNDXBUTZZWDWHM-XYOKQWHBSA-N
MW230.22 g/mol
LogP1.68
Rot. Bonds2

About methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate

methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate (PubChem CID 703028) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate
PubChem CID703028
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namemethyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate
SMILESCOC(=O)/C=C1/OC(c2ccccc2)=CC1=O
InChIInChI=1S/C13H10O4/c1-16-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-8H,1H3/b12-8+
InChIKeyBNDXBUTZZWDWHM-XYOKQWHBSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-oxo-5-phenylfuran-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate (CID 703028) is methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate is COC(=O)/C=C1/OC(c2ccccc2)=CC1=O.
What is the InChIKey of methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate?
The InChIKey is BNDXBUTZZWDWHM-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H10O4/c1-16-13(15)8-12-10(14)7-11(17-12)9-5-3-2-4-6-9/h2-8H,1H3/b12-8+.
What are the key properties of methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate?
methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate has a molecular weight of 230.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-oxo-5-phenylfuran-2-ylidene)acetate is sourced from PubChem (CID 703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).