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

C22H18O7 — CID 54732404

IUPACmethyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H18O7/c1-12(23)13-4-6-15(7-5-13)18(21(25)28-3)20-19(24)17(22(26)29-20)14-8-10-16(27-2)11-9-14/h4-11,24H,1-3H3/b20-18+
InChIKeyOQEKHMRMVQTMKW-CZIZESTLSA-N
MW394.38 g/mol
LogP3.31
Rot. Bonds5

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

methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate (PubChem CID 54732404) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate
PubChem CID54732404
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Namemethyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H18O7/c1-12(23)13-4-6-15(7-5-13)18(21(25)28-3)20-19(24)17(22(26)29-20)14-8-10-16(27-2)11-9-14/h4-11,24H,1-3H3/b20-18+
InChIKeyOQEKHMRMVQTMKW-CZIZESTLSA-N
XLogP3.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate (CID 54732404) is methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate?
The InChIKey is OQEKHMRMVQTMKW-CZIZESTLSA-N. The full InChI is InChI=1S/C22H18O7/c1-12(23)13-4-6-15(7-5-13)18(21(25)28-3)20-19(24)17(22(26)29-20)14-8-10-16(27-2)11-9-14/h4-11,24H,1-3H3/b20-18+.
What are the key properties of methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate?
methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate has a molecular weight of 394.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 54732404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).