2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene

C17H18Br2O2 — CID 115402080

IUPAC2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene
SMILESCOc1ccc(COc2ccc(Br)cc2C(C)C)cc1Br
InChIInChI=1S/C17H18Br2O2/c1-11(2)14-9-13(18)5-7-16(14)21-10-12-4-6-17(20-3)15(19)8-12/h4-9,11H,10H2,1-3H3
InChIKeyYBVQQQSXNFVHQP-UHFFFAOYSA-N
MW414.14 g/mol
LogP5.92
Rot. Bonds5

About 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene

2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene (PubChem CID 115402080) has the molecular formula C17H18Br2O2 and a molecular weight of 414.14 g/mol. Its IUPAC name is 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene
PubChem CID115402080
Molecular FormulaC17H18Br2O2
Molecular Weight414.14 g/mol
Exact Mass411.97
IUPAC Name2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene
SMILESCOc1ccc(COc2ccc(Br)cc2C(C)C)cc1Br
InChIInChI=1S/C17H18Br2O2/c1-11(2)14-9-13(18)5-7-16(14)21-10-12-4-6-17(20-3)15(19)8-12/h4-9,11H,10H2,1-3H3
InChIKeyYBVQQQSXNFVHQP-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 63364819
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]phenol
CID 113302917
2-bromo-1-methoxy-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 60673925
5-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 115402628
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
1-[5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]ethanol
CID 63533533
4-bromo-1-[2-(4-methoxyphenyl)ethoxy]-2-propan-2-ylbenzene
CID 115402000
(1R)-1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78932320
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
[3,5-dibromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741586
2-bromo-4-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-methoxybenzene
CID 63536563
2-bromo-4-[[2-(chloromethyl)phenoxy]methyl]-1-methoxybenzene
CID 63535495

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene (CID 115402080) is 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene is COc1ccc(COc2ccc(Br)cc2C(C)C)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene?
The InChIKey is YBVQQQSXNFVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O2/c1-11(2)14-9-13(18)5-7-16(14)21-10-12-4-6-17(20-3)15(19)8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene?
2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene has a molecular weight of 414.14 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene is sourced from PubChem (CID 115402080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).