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

C50H52O11 — CID 172871290

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

5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole (PubChem CID 172871290) has the molecular formula C50H52O11 and a molecular weight of 828.96 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole
• PubChem CID: 172871290
• Molecular Formula: C50H52O11
• Molecular Weight: 828.96 g/mol
• Exact Mass: 828.35
• IUPAC Name: 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole
• SMILES: COc1cccc(CCc2cc(Oc3cc(CCc4ccc5c(c4)OCO5)cc(Oc4cc(CCc5cccc(OC)c5)c(OC)cc4OC)c3OC)c(OC)cc2OC)c1
• InChI: InChI=1S/C50H52O11/c1-51-38-12-8-10-32(22-38)16-19-36-27-46(43(55-5)29-41(36)53-3)60-48-25-35(15-14-34-18-21-40-45(24-34)59-31-58-40)26-49(50(48)57-7)61-47-28-37(42(54-4)30-44(47)56-6)20-17-33-11-9-13-39(23-33)52-2/h8-13,18,21-30H,14-17,19-20,31H2,1-7H3
• InChIKey: CPUAXSRWCPTJIY-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 101.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.96
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole (CID 172871290) is 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole.

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

The canonical SMILES for 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole is COc1cccc(CCc2cc(Oc3cc(CCc4ccc5c(c4)OCO5)cc(Oc4cc(CCc5cccc(OC)c5)c(OC)cc4OC)c3OC)c(OC)cc2OC)c1.

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

The InChIKey is CPUAXSRWCPTJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52O11/c1-51-38-12-8-10-32(22-38)16-19-36-27-46(43(55-5)29-41(36)53-3)60-48-25-35(15-14-34-18-21-40-45(24-34)59-31-58-40)26-49(50(48)57-7)61-47-28-37(42(54-4)30-44(47)56-6)20-17-33-11-9-13-39(23-33)52-2/h8-13,18,21-30H,14-17,19-20,31H2,1-7H3.

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

5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole has a molecular weight of 828.96 g/mol, XLogP of 10.42, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2,4-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]-4-methoxyphenyl]ethyl]-1,3-benzodioxole is sourced from PubChem (CID 172871290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).