4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one

C15H14O4 — CID 159946962

IUPAC4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one
SMILESCOc1cc(-c2ccoc2C=CC(C)=O)ccc1O
InChIInChI=1S/C15H14O4/c1-10(16)3-6-14-12(7-8-19-14)11-4-5-13(17)15(9-11)18-2/h3-9,17H,1-2H3
InChIKeyOBPNNWLBODCLNJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.26
Rot. Bonds4

About 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one

4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one (PubChem CID 159946962) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one
PubChem CID159946962
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one
SMILESCOc1cc(-c2ccoc2C=CC(C)=O)ccc1O
InChIInChI=1S/C15H14O4/c1-10(16)3-6-14-12(7-8-19-14)11-4-5-13(17)15(9-11)18-2/h3-9,17H,1-2H3
InChIKeyOBPNNWLBODCLNJ-UHFFFAOYSA-N
XLogP3.26
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one?
The IUPAC name of 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one (CID 159946962) is 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one?
The canonical SMILES for 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one is COc1cc(-c2ccoc2C=CC(C)=O)ccc1O.
What is the InChIKey of 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one?
The InChIKey is OBPNNWLBODCLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-10(16)3-6-14-12(7-8-19-14)11-4-5-13(17)15(9-11)18-2/h3-9,17H,1-2H3.
What are the key properties of 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one?
4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one has a molecular weight of 258.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one is sourced from PubChem (CID 159946962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).