methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate

C14H12O5 — CID 54737826

IUPACmethyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1\OC(=O)C(c2ccc(C)cc2)=C1O
InChIInChI=1S/C14H12O5/c1-8-3-5-9(6-4-8)12-13(16)10(19-14(12)17)7-11(15)18-2/h3-7,16H,1-2H3/b10-7-
InChIKeyGBILZDUHHRIXAD-YFHOEESVSA-N
MW260.25 g/mol
LogP1.88
Rot. Bonds2

About methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate

methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate (PubChem CID 54737826) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate
PubChem CID54737826
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Namemethyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1\OC(=O)C(c2ccc(C)cc2)=C1O
InChIInChI=1S/C14H12O5/c1-8-3-5-9(6-4-8)12-13(16)10(19-14(12)17)7-11(15)18-2/h3-7,16H,1-2H3/b10-7-
InChIKeyGBILZDUHHRIXAD-YFHOEESVSA-N
XLogP1.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate (CID 54737826) is methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate is COC(=O)/C=C1\OC(=O)C(c2ccc(C)cc2)=C1O.
What is the InChIKey of methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate?
The InChIKey is GBILZDUHHRIXAD-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12O5/c1-8-3-5-9(6-4-8)12-13(16)10(19-14(12)17)7-11(15)18-2/h3-7,16H,1-2H3/b10-7-.
What are the key properties of methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate?
methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate has a molecular weight of 260.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 54737826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).