3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one

C28H26O8 — CID 70260051

IUPAC3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H26O8/c1-30-20-9-7-19(8-10-20)28(33-4)21(13-17-5-11-22(31-2)24(14-17)32-3)26(27(29)36-28)18-6-12-23-25(15-18)35-16-34-23/h5-12,14-15H,13,16H2,1-4H3
InChIKeyGMJPKNWRBFWHOF-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.49
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 70260051) has the molecular formula C28H26O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID70260051
Molecular FormulaC28H26O8
Molecular Weight490.51 g/mol
Exact Mass490.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H26O8/c1-30-20-9-7-19(8-10-20)28(33-4)21(13-17-5-11-22(31-2)24(14-17)32-3)26(27(29)36-28)18-6-12-23-25(15-18)35-16-34-23/h5-12,14-15H,13,16H2,1-4H3
InChIKeyGMJPKNWRBFWHOF-UHFFFAOYSA-N
XLogP4.49
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
CID 19363006
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methyl]furan-2-one
CID 10623877
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-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 51003304
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
CID 10526002
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-hydroxy-5-(4-methoxyphenyl)-4-[(2-phenoxyphenyl)methyl]furan-2-one
CID 15887464
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)-4-[[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 10579885
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one
CID 19363068
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]furan-2-one
CID 10745668
4-[[3-(1,3-benzodioxol-5-yl)phenyl]methyl]-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
CID 67813873

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one (CID 70260051) is 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is GMJPKNWRBFWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8/c1-30-20-9-7-19(8-10-20)28(33-4)21(13-17-5-11-22(31-2)24(14-17)32-3)26(27(29)36-28)18-6-12-23-25(15-18)35-16-34-23/h5-12,14-15H,13,16H2,1-4H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 490.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 70260051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).