1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene

C29H24BrF3O3 — CID 90991706

IUPAC1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene
SMILESCOc1ccc(C(F)(F)F)c(-c2ccc(-c3cc(Br)c(-c4ccccc4C)cc3OC)cc2OC)c1
InChIInChI=1S/C29H24BrF3O3/c1-17-7-5-6-8-20(17)24-16-28(36-4)22(15-26(24)30)18-9-11-21(27(13-18)35-3)23-14-19(34-2)10-12-25(23)29(31,32)33/h5-16H,1-4H3
InChIKeyWBFHSNHGGAUBBL-UHFFFAOYSA-N
MW557.41 g/mol
LogP8.80
Rot. Bonds6

About 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene

1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene (PubChem CID 90991706) has the molecular formula C29H24BrF3O3 and a molecular weight of 557.41 g/mol. Its IUPAC name is 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene
PubChem CID90991706
Molecular FormulaC29H24BrF3O3
Molecular Weight557.41 g/mol
Exact Mass556.09
IUPAC Name1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene
SMILESCOc1ccc(C(F)(F)F)c(-c2ccc(-c3cc(Br)c(-c4ccccc4C)cc3OC)cc2OC)c1
InChIInChI=1S/C29H24BrF3O3/c1-17-7-5-6-8-20(17)24-16-28(36-4)22(15-26(24)30)18-9-11-21(27(13-18)35-3)23-14-19(34-2)10-12-25(23)29(31,32)33/h5-16H,1-4H3
InChIKeyWBFHSNHGGAUBBL-UHFFFAOYSA-N
XLogP8.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene?
The IUPAC name of 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene (CID 90991706) is 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene.
What is the SMILES notation for 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene?
The canonical SMILES for 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene is COc1ccc(C(F)(F)F)c(-c2ccc(-c3cc(Br)c(-c4ccccc4C)cc3OC)cc2OC)c1.
What is the InChIKey of 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene?
The InChIKey is WBFHSNHGGAUBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3O3/c1-17-7-5-6-8-20(17)24-16-28(36-4)22(15-26(24)30)18-9-11-21(27(13-18)35-3)23-14-19(34-2)10-12-25(23)29(31,32)33/h5-16H,1-4H3.
What are the key properties of 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene?
1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene has a molecular weight of 557.41 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-5-[3-methoxy-4-[5-methoxy-2-(trifluoromethyl)phenyl]phenyl]-2-(2-methylphenyl)benzene is sourced from PubChem (CID 90991706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).