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

C31H30O5 — CID 172870909

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

5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole (PubChem CID 172870909) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole.

Molecular Properties

• Compound Name: 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
• PubChem CID: 172870909
• Molecular Formula: C31H30O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.21
• IUPAC Name: 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
• SMILES: COc1cccc(CCc2ccc(OC)c(Oc3ccc(CCc4ccc5c(c4)OCO5)cc3)c2)c1
• InChI: InChI=1S/C31H30O5/c1-32-27-5-3-4-23(18-27)8-9-25-12-16-28(33-2)31(20-25)36-26-14-10-22(11-15-26)6-7-24-13-17-29-30(19-24)35-21-34-29/h3-5,10-20H,6-9,21H2,1-2H3
• InChIKey: NBBPDBCEIOLQNN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole (CID 172870909) is 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole.

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

The canonical SMILES for 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole is COc1cccc(CCc2ccc(OC)c(Oc3ccc(CCc4ccc5c(c4)OCO5)cc3)c2)c1.

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

The InChIKey is NBBPDBCEIOLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O5/c1-32-27-5-3-4-23(18-27)8-9-25-12-16-28(33-2)31(20-25)36-26-14-10-22(11-15-26)6-7-24-13-17-29-30(19-24)35-21-34-29/h3-5,10-20H,6-9,21H2,1-2H3.

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

5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole has a molecular weight of 482.58 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole is sourced from PubChem (CID 172870909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).