4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene

C25H25BrF2O2 — CID 22993198

IUPAC4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C25H25BrF2O2/c1-25(2,22-14-13-19(26)17-23(22)30-24(27)28)15-7-9-18-8-6-12-21(16-18)29-20-10-4-3-5-11-20/h3-6,8,10-14,16-17,24H,7,9,15H2,1-2H3
InChIKeyMXLUYJLENNZNAL-UHFFFAOYSA-N
MW475.37 g/mol
LogP8.14
Rot. Bonds9

About 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene

4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene (PubChem CID 22993198) has the molecular formula C25H25BrF2O2 and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
PubChem CID22993198
Molecular FormulaC25H25BrF2O2
Molecular Weight475.37 g/mol
Exact Mass474.10
IUPAC Name4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C25H25BrF2O2/c1-25(2,22-14-13-19(26)17-23(22)30-24(27)28)15-7-9-18-8-6-12-21(16-18)29-20-10-4-3-5-11-20/h3-6,8,10-14,16-17,24H,7,9,15H2,1-2H3
InChIKeyMXLUYJLENNZNAL-UHFFFAOYSA-N
XLogP8.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene (CID 22993198) is 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene is CC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The InChIKey is MXLUYJLENNZNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF2O2/c1-25(2,22-14-13-19(26)17-23(22)30-24(27)28)15-7-9-18-8-6-12-21(16-18)29-20-10-4-3-5-11-20/h3-6,8,10-14,16-17,24H,7,9,15H2,1-2H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene has a molecular weight of 475.37 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-1-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene is sourced from PubChem (CID 22993198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).