methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

C23H22O9 — CID 54675942

IUPACmethyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)c(OC)c2)=C1O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22O9/c1-27-14-8-6-12(10-16(14)29-3)18-20(24)21(32-23(18)26)19(22(25)31-5)13-7-9-15(28-2)17(11-13)30-4/h6-11,24H,1-5H3/b21-19+
InChIKeyQETIBXSJBXBSMW-XUTLUUPISA-N
MW442.42 g/mol
LogP3.13
Rot. Bonds7

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

methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (PubChem CID 54675942) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
PubChem CID54675942
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Namemethyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(OC)c(OC)c2)=C1O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22O9/c1-27-14-8-6-12(10-16(14)29-3)18-20(24)21(32-23(18)26)19(22(25)31-5)13-7-9-15(28-2)17(11-13)30-4/h6-11,24H,1-5H3/b21-19+
InChIKeyQETIBXSJBXBSMW-XUTLUUPISA-N
XLogP3.13
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate
CID 162933141
methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
CID 54676219
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 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
4-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-2H-furan-5-one
CID 139081940
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887229
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
3-(2-bromoethoxy)-4-(3,4-dimethoxyphenyl)-2H-furan-5-one
CID 141343674

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (CID 54675942) is methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(OC)c(OC)c2)=C1O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The InChIKey is QETIBXSJBXBSMW-XUTLUUPISA-N. The full InChI is InChI=1S/C23H22O9/c1-27-14-8-6-12(10-16(14)29-3)18-20(24)21(32-23(18)26)19(22(25)31-5)13-7-9-15(28-2)17(11-13)30-4/h6-11,24H,1-5H3/b21-19+.
What are the key properties of methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate has a molecular weight of 442.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 54675942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).