5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol

C28H24O7 — CID 23539254

IUPAC5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc3c(c2)OCO3)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C28H24O7/c1-31-25-14-20(18-8-11-23-24(13-18)35-16-34-23)28(32-2)27(30)26(25)19-9-10-22(21(29)12-19)33-15-17-6-4-3-5-7-17/h3-14,29-30H,15-16H2,1-2H3
InChIKeyITQVJWBCENXIDJ-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.76
Rot. Bonds7

About 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol

5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23539254) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
PubChem CID23539254
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc3c(c2)OCO3)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C28H24O7/c1-31-25-14-20(18-8-11-23-24(13-18)35-16-34-23)28(32-2)27(30)26(25)19-9-10-22(21(29)12-19)33-15-17-6-4-3-5-7-17/h3-14,29-30H,15-16H2,1-2H3
InChIKeyITQVJWBCENXIDJ-UHFFFAOYSA-N
XLogP5.76
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
CID 23538576
2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23539246
2-[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538420
5-(4-hydroxy-3,5-dimethylphenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
CID 23539221
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539239
5-[2-butoxy-3,6-dimethoxy-4-(4-methoxyphenyl)phenyl]-2-phenylmethoxyphenol
CID 23538718
[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
2-(4-buta-2,3-dienoxy-3-hydroxyphenyl)-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538669
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(quinolin-2-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539231
[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol (CID 23539254) is 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc3c(c2)OCO3)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is ITQVJWBCENXIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O7/c1-31-25-14-20(18-8-11-23-24(13-18)35-16-34-23)28(32-2)27(30)26(25)19-9-10-22(21(29)12-19)33-15-17-6-4-3-5-7-17/h3-14,29-30H,15-16H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 472.49 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23539254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).