2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol

C32H32O7 — CID 172871025

About 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol

2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol (PubChem CID 172871025) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol.

Molecular Properties

• Compound Name: 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol
• PubChem CID: 172871025
• Molecular Formula: C32H32O7
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol
• SMILES: COc1cccc(CCc2cccc(Oc3cc(CCc4cc(OC)c5c(c4)OCO5)cc(O)c3OC)c2)c1
• InChI: InChI=1S/C32H32O7/c1-34-25-8-4-6-21(14-25)10-11-22-7-5-9-26(15-22)39-30-19-23(16-27(33)31(30)36-3)12-13-24-17-28(35-2)32-29(18-24)37-20-38-32/h4-9,14-19,33H,10-13,20H2,1-3H3
• InChIKey: ZMRQWOLOMMWZQA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol?

The IUPAC name of 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol (CID 172871025) is 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol.

What is the SMILES notation for 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol?

The canonical SMILES for 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol is COc1cccc(CCc2cccc(Oc3cc(CCc4cc(OC)c5c(c4)OCO5)cc(O)c3OC)c2)c1.

What is the InChIKey of 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol?

The InChIKey is ZMRQWOLOMMWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O7/c1-34-25-8-4-6-21(14-25)10-11-22-7-5-9-26(15-22)39-30-19-23(16-27(33)31(30)36-3)12-13-24-17-28(35-2)32-29(18-24)37-20-38-32/h4-9,14-19,33H,10-13,20H2,1-3H3.

What are the key properties of 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol?

2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol has a molecular weight of 528.60 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol is sourced from PubChem (CID 172871025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).