methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate

C21H18O6 — CID 632599

IUPACmethyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1OC)c1ccccc1
InChIInChI=1S/C21H18O6/c1-24-15-11-9-14(10-12-15)16-18(25-2)19(27-21(16)23)17(20(22)26-3)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyCLOXWXMRGIFQET-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate

methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate (PubChem CID 632599) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
PubChem CID632599
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Namemethyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1OC)c1ccccc1
InChIInChI=1S/C21H18O6/c1-24-15-11-9-14(10-12-15)16-18(25-2)19(27-21(16)23)17(20(22)26-3)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyCLOXWXMRGIFQET-UHFFFAOYSA-N
XLogP3.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(4-acetylphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate
CID 54732404
methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
CID 10327418
methyl (2E)-2-[3-methoxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(2-methoxyphenyl)acetate
CID 11703611
methyl (2Z)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate
CID 54675944
methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
CID 54676219
methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate
CID 5376312
methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate
CID 162933141
5-methoxy-3,4-bis(4-methoxyphenyl)-7-phenyl-1-benzofuran-2,6-dione
CID 163039669
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
(2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-N-methoxy-N-methylpropanamide
CID 54737471
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
The IUPAC name of methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate (CID 632599) is methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate is COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1OC)c1ccccc1.
What is the InChIKey of methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
The InChIKey is CLOXWXMRGIFQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-24-15-11-9-14(10-12-15)16-18(25-2)19(27-21(16)23)17(20(22)26-3)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate?
methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate has a molecular weight of 366.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate is sourced from PubChem (CID 632599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).