1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene

C23H22BrClO2 — CID 3067113

IUPAC1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClO2/c1-23(2,18-6-10-20(25)11-7-18)16-26-15-17-4-3-5-22(14-17)27-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3
InChIKeyNVLYTIZCYSRSIQ-UHFFFAOYSA-N
MW445.78 g/mol
LogP7.39
Rot. Bonds7

About 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene

1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene (PubChem CID 3067113) has the molecular formula C23H22BrClO2 and a molecular weight of 445.78 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene
PubChem CID3067113
Molecular FormulaC23H22BrClO2
Molecular Weight445.78 g/mol
Exact Mass444.05
IUPAC Name1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22BrClO2/c1-23(2,18-6-10-20(25)11-7-18)16-26-15-17-4-3-5-22(14-17)27-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3
InChIKeyNVLYTIZCYSRSIQ-UHFFFAOYSA-N
XLogP7.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 57.39
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-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene (CID 3067113) is 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene is CC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
The InChIKey is NVLYTIZCYSRSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClO2/c1-23(2,18-6-10-20(25)11-7-18)16-26-15-17-4-3-5-22(14-17)27-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene has a molecular weight of 445.78 g/mol, XLogP of 7.39, 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-(4-chlorophenyl)-2-methylpropoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).