1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene

C24H25BrO2 — CID 3067140

IUPAC1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene
SMILESCc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C24H25BrO2/c1-18-7-9-20(10-8-18)24(2,3)17-26-16-19-5-4-6-23(15-19)27-22-13-11-21(25)12-14-22/h4-15H,16-17H2,1-3H3
InChIKeyRCFDKNATXAGFDL-UHFFFAOYSA-N
MW425.37 g/mol
LogP7.04
Rot. Bonds7

About 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene

1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene (PubChem CID 3067140) has the molecular formula C24H25BrO2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene
PubChem CID3067140
Molecular FormulaC24H25BrO2
Molecular Weight425.37 g/mol
Exact Mass424.10
IUPAC Name1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene
SMILESCc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C24H25BrO2/c1-18-7-9-20(10-8-18)24(2,3)17-26-16-19-5-4-6-23(15-19)27-22-13-11-21(25)12-14-22/h4-15H,16-17H2,1-3H3
InChIKeyRCFDKNATXAGFDL-UHFFFAOYSA-N
XLogP7.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene (CID 3067140) is 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene is Cc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene?
The InChIKey is RCFDKNATXAGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrO2/c1-18-7-9-20(10-8-18)24(2,3)17-26-16-19-5-4-6-23(15-19)27-22-13-11-21(25)12-14-22/h4-15H,16-17H2,1-3H3.
What are the key properties of 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene has a molecular weight of 425.37 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).