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

C25H27BrO3 — CID 3067170

IUPAC1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene
SMILESCCOc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C25H27BrO3/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16H,4,17-18H2,1-3H3
InChIKeyZEMDZPOTVQDIAZ-UHFFFAOYSA-N
MW455.39 g/mol
LogP7.13
Rot. Bonds9

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

1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene (PubChem CID 3067170) has the molecular formula C25H27BrO3 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene
PubChem CID3067170
Molecular FormulaC25H27BrO3
Molecular Weight455.39 g/mol
Exact Mass454.11
IUPAC Name1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene
SMILESCCOc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C25H27BrO3/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16H,4,17-18H2,1-3H3
InChIKeyZEMDZPOTVQDIAZ-UHFFFAOYSA-N
XLogP7.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Etofenprox
CID 71245
1,1'-Isopropylidenebis(4-(allyloxy)-3,5-dibromobenzene)
CID 61972
Halfenprox
CID 10140464
Tetrabromobisphenol A bis(2,3-dibromopropyl ether)
CID 62753
Benzene, 1,1'-(1-methylethylidene)bis(4-(2-propen-1-yloxy)-
CID 77333
Phenol, 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)-
CID 157700
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
1,1'-(Isopropylidene)bis(3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene)
CID 22345068
Benzene, 1-((2-(4-(1-methylethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 595030
1-(2-(3-Methoxybenzyloxy)phenethyl)-3-methoxybenzene
CID 11973922
Benzene, 1-(1-methyl-1-phenylethyl)-4-(phenylmethoxy)-
CID 110267
Benzene, 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)-1-ethoxy-2-methyl-
CID 3027267

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene (CID 3067170) is 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene is CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
The InChIKey is ZEMDZPOTVQDIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO3/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene has a molecular weight of 455.39 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).