1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene

C33H34Br2O6 — CID 10908600

About 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene

1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene (PubChem CID 10908600) has the molecular formula C33H34Br2O6 and a molecular weight of 686.44 g/mol. Its IUPAC name is 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene.

Molecular Properties

• Compound Name: 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene
• PubChem CID: 10908600
• Molecular Formula: C33H34Br2O6
• Molecular Weight: 686.44 g/mol
• Exact Mass: 684.07
• IUPAC Name: 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene
• SMILES: COCOc1ccc(Br)c(CCc2ccc(OCOC)c(Oc3ccc(CCc4cc(OC)ccc4Br)cc3)c2)c1
• InChI: InChI=1S/C33H34Br2O6/c1-36-21-39-29-14-16-31(35)26(20-29)10-5-24-8-17-32(40-22-37-2)33(18-24)41-27-11-6-23(7-12-27)4-9-25-19-28(38-3)13-15-30(25)34/h6-8,11-20H,4-5,9-10,21-22H2,1-3H3
• InChIKey: QJABFPNEDKQAKI-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.44
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene?

The IUPAC name of 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene (CID 10908600) is 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene.

What is the SMILES notation for 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene?

The canonical SMILES for 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene is COCOc1ccc(Br)c(CCc2ccc(OCOC)c(Oc3ccc(CCc4cc(OC)ccc4Br)cc3)c2)c1.

What is the InChIKey of 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene?

The InChIKey is QJABFPNEDKQAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Br2O6/c1-36-21-39-29-14-16-31(35)26(20-29)10-5-24-8-17-32(40-22-37-2)33(18-24)41-27-11-6-23(7-12-27)4-9-25-19-28(38-3)13-15-30(25)34/h6-8,11-20H,4-5,9-10,21-22H2,1-3H3.

What are the key properties of 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene?

1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene has a molecular weight of 686.44 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene is sourced from PubChem (CID 10908600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).