methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate

C14H12O4 — CID 5468708

IUPACmethyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate
SMILESCOC(=O)/C=C1/OC(c2ccccc2)=C(C)C1=O
InChIInChI=1S/C14H12O4/c1-9-13(16)11(8-12(15)17-2)18-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+
InChIKeyAVZXCWLODRSIHQ-DHZHZOJOSA-N
MW244.25 g/mol
LogP2.07
Rot. Bonds2

About methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate

methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate (PubChem CID 5468708) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate
PubChem CID5468708
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namemethyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate
SMILESCOC(=O)/C=C1/OC(c2ccccc2)=C(C)C1=O
InChIInChI=1S/C14H12O4/c1-9-13(16)11(8-12(15)17-2)18-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+
InChIKeyAVZXCWLODRSIHQ-DHZHZOJOSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.07
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-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate (CID 5468708) is methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate is COC(=O)/C=C1/OC(c2ccccc2)=C(C)C1=O.
What is the InChIKey of methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate?
The InChIKey is AVZXCWLODRSIHQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-13(16)11(8-12(15)17-2)18-14(9)10-6-4-3-5-7-10/h3-8H,1-2H3/b11-8+.
What are the key properties of methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate?
methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate has a molecular weight of 244.25 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 methyl (2E)-2-(4-methyl-3-oxo-5-phenylfuran-2-ylidene)acetate is sourced from PubChem (CID 5468708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).