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

C48H44Br2F4O5 — CID 87129905

IUPAC4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
SMILESCC(C)(CC(OC(CC(C)(C)c1ccc(Br)cc1OC(F)F)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C48H44Br2F4O5/c1-47(2,39-23-21-33(49)27-41(39)58-45(51)52)29-43(31-13-11-19-37(25-31)55-35-15-7-5-8-16-35)57-44(32-14-12-20-38(26-32)56-36-17-9-6-10-18-36)30-48(3,4)40-24-22-34(50)28-42(40)59-46(53)54/h5-28,43-46H,29-30H2,1-4H3
InChIKeyJFXQVQVKZJOHIQ-UHFFFAOYSA-N
MW936.68 g/mol
LogP15.53
Rot. Bonds18

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

4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene (PubChem CID 87129905) has the molecular formula C48H44Br2F4O5 and a molecular weight of 936.68 g/mol. Its IUPAC name is 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
PubChem CID87129905
Molecular FormulaC48H44Br2F4O5
Molecular Weight936.68 g/mol
Exact Mass934.15
IUPAC Name4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
SMILESCC(C)(CC(OC(CC(C)(C)c1ccc(Br)cc1OC(F)F)c1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C48H44Br2F4O5/c1-47(2,39-23-21-33(49)27-41(39)58-45(51)52)29-43(31-13-11-19-37(25-31)55-35-15-7-5-8-16-35)57-44(32-14-12-20-38(26-32)56-36-17-9-6-10-18-36)30-48(3,4)40-24-22-34(50)28-42(40)59-46(53)54/h5-28,43-46H,29-30H2,1-4H3
InChIKeyJFXQVQVKZJOHIQ-UHFFFAOYSA-N
XLogP15.53
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.68
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,17-Dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102428744
1-Bromo-4-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 13649723
4-[[2-(4-Bromophenyl)-3,3-difluoro-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 13649724
2-Bromo-1,3-difluoro-5-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methoxybenzene
CID 21646274
4-Bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 22235082
4-Bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 22993198
1-Bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
CID 23313888
1-Bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
CID 23313908
1-Bromo-3-[3-[2-(2-fluorophenoxy)phenyl]phenoxy]benzene
CID 54104946
4-Bromo-2-(difluoromethoxy)-1-[2,3-dimethyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
CID 67525329
4-[3-[[2-[4-Bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol
CID 67709713
4-Bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 67826025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
The IUPAC name of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene (CID 87129905) is 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-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]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
The canonical SMILES for 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene is CC(C)(CC(OC(CC(C)(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]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
The InChIKey is JFXQVQVKZJOHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Br2F4O5/c1-47(2,39-23-21-33(49)27-41(39)58-45(51)52)29-43(31-13-11-19-37(25-31)55-35-15-7-5-8-16-35)57-44(32-14-12-20-38(26-32)56-36-17-9-6-10-18-36)30-48(3,4)40-24-22-34(50)28-42(40)59-46(53)54/h5-28,43-46H,29-30H2,1-4H3.
What are the key properties of 4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene?
4-bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene has a molecular weight of 936.68 g/mol, XLogP of 15.53, 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]-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene is sourced from PubChem (CID 87129905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).