6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole

C33H34O7 — CID 172871449

About 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole

6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole (PubChem CID 172871449) has the molecular formula C33H34O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole.

Molecular Properties

• Compound Name: 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole
• PubChem CID: 172871449
• Molecular Formula: C33H34O7
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.23
• IUPAC Name: 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole
• SMILES: COc1ccc(CCc2cc(Oc3ccc(CCc4cc(OC)c5c(c4)OCO5)cc3)c(OC)cc2OC)cc1
• InChI: InChI=1S/C33H34O7/c1-34-26-13-8-23(9-14-26)7-12-25-19-30(29(36-3)20-28(25)35-2)40-27-15-10-22(11-16-27)5-6-24-17-31(37-4)33-32(18-24)38-21-39-33/h8-11,13-20H,5-7,12,21H2,1-4H3
• InChIKey: YRNWGONFNVRATL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole?

The IUPAC name of 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole (CID 172871449) is 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole.

What is the SMILES notation for 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole?

The canonical SMILES for 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole is COc1ccc(CCc2cc(Oc3ccc(CCc4cc(OC)c5c(c4)OCO5)cc3)c(OC)cc2OC)cc1.

What is the InChIKey of 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole?

The InChIKey is YRNWGONFNVRATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O7/c1-34-26-13-8-23(9-14-26)7-12-25-19-30(29(36-3)20-28(25)35-2)40-27-15-10-22(11-16-27)5-6-24-17-31(37-4)33-32(18-24)38-21-39-33/h8-11,13-20H,5-7,12,21H2,1-4H3.

What are the key properties of 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole?

6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole has a molecular weight of 542.63 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-4-methoxy-1,3-benzodioxole is sourced from PubChem (CID 172871449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).