4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene

C46H40Br2F4O5 — CID 140967129

IUPAC4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
SMILESCC(CC(OC(CC(C)c1ccc(Br)cc1OC(F)F)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C46H40Br2F4O5/c1-29(39-21-19-33(47)27-43(39)56-45(49)50)23-41(31-11-9-17-37(25-31)53-35-13-5-3-6-14-35)55-42(24-30(2)40-22-20-34(48)28-44(40)57-46(51)52)32-12-10-18-38(26-32)54-36-15-7-4-8-16-36/h3-22,25-30,41-42,45-46H,23-24H2,1-2H3
InChIKeyWGDDQGUKBZYTRX-UHFFFAOYSA-N
MW908.62 g/mol
LogP15.19
Rot. Bonds18

About 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene

4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene (PubChem CID 140967129) has the molecular formula C46H40Br2F4O5 and a molecular weight of 908.62 g/mol. Its IUPAC name is 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
PubChem CID140967129
Molecular FormulaC46H40Br2F4O5
Molecular Weight908.62 g/mol
Exact Mass906.12
IUPAC Name4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
SMILESCC(CC(OC(CC(C)c1ccc(Br)cc1OC(F)F)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C46H40Br2F4O5/c1-29(39-21-19-33(47)27-43(39)56-45(49)50)23-41(31-11-9-17-37(25-31)53-35-13-5-3-6-14-35)55-42(24-30(2)40-22-20-34(48)28-44(40)57-46(51)52)32-12-10-18-38(26-32)54-36-15-7-4-8-16-36/h3-22,25-30,41-42,45-46H,23-24H2,1-2H3
InChIKeyWGDDQGUKBZYTRX-UHFFFAOYSA-N
XLogP15.19
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.62
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
The IUPAC name of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene (CID 140967129) is 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene.
What is the SMILES notation for 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
The canonical SMILES for 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene is CC(CC(OC(CC(C)c1ccc(Br)cc1OC(F)F)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
The InChIKey is WGDDQGUKBZYTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Br2F4O5/c1-29(39-21-19-33(47)27-43(39)56-45(49)50)23-41(31-11-9-17-37(25-31)53-35-13-5-3-6-14-35)55-42(24-30(2)40-22-20-34(48)28-44(40)57-46(51)52)32-12-10-18-38(26-32)54-36-15-7-4-8-16-36/h3-22,25-30,41-42,45-46H,23-24H2,1-2H3.
What are the key properties of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene has a molecular weight of 908.62 g/mol, XLogP of 15.19, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene is sourced from PubChem (CID 140967129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).