4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one

C26H22O7 — CID 67813873

IUPAC4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(C2(O)OC(=O)C=C2Cc2cccc(-c3ccc4c(c3)OCO4)c2)cc1OC
InChIInChI=1S/C26H22O7/c1-29-21-9-7-19(13-23(21)30-2)26(28)20(14-25(27)33-26)11-16-4-3-5-17(10-16)18-6-8-22-24(12-18)32-15-31-22/h3-10,12-14,28H,11,15H2,1-2H3
InChIKeyGSNFIXASLILDEL-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.97
Rot. Bonds6

About 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one

4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one (PubChem CID 67813873) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
PubChem CID67813873
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(C2(O)OC(=O)C=C2Cc2cccc(-c3ccc4c(c3)OCO4)c2)cc1OC
InChIInChI=1S/C26H22O7/c1-29-21-9-7-19(13-23(21)30-2)26(28)20(14-25(27)33-26)11-16-4-3-5-17(10-16)18-6-8-22-24(12-18)32-15-31-22/h3-10,12-14,28H,11,15H2,1-2H3
InChIKeyGSNFIXASLILDEL-UHFFFAOYSA-N
XLogP3.97
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
CID 19363821
3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one
CID 70260051
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one
CID 19363029
3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one
CID 19364146
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
CID 10526002
4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
CID 19363006
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
CID 58347066
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one
CID 10623877
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 19364131

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one (CID 67813873) is 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one is COc1ccc(C2(O)OC(=O)C=C2Cc2cccc(-c3ccc4c(c3)OCO4)c2)cc1OC.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
The InChIKey is GSNFIXASLILDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-29-21-9-7-19(13-23(21)30-2)26(28)20(14-25(27)33-26)11-16-4-3-5-17(10-16)18-6-8-22-24(12-18)32-15-31-22/h3-10,12-14,28H,11,15H2,1-2H3.
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one has a molecular weight of 446.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 67813873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).