2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene

C18H20Br2O — CID 104661812

IUPAC2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C18H20Br2O/c1-4-21-17-10-9-15(11-16(17)19)18(20)14-7-5-13(6-8-14)12(2)3/h5-12,18H,4H2,1-3H3
InChIKeyQLOWXVKNRZHLRA-UHFFFAOYSA-N
MW412.17 g/mol
LogP6.46
Rot. Bonds5

About 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene

2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene (PubChem CID 104661812) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
PubChem CID104661812
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C18H20Br2O/c1-4-21-17-10-9-15(11-16(17)19)18(20)14-7-5-13(6-8-14)12(2)3/h5-12,18H,4H2,1-3H3
InChIKeyQLOWXVKNRZHLRA-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793
2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661798
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104661813
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
1-(3-bromo-4-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 113438055
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
CID 104661842
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene (CID 104661812) is 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene is CCOc1ccc(C(Br)c2ccc(C(C)C)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene?
The InChIKey is QLOWXVKNRZHLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c1-4-21-17-10-9-15(11-16(17)19)18(20)14-7-5-13(6-8-14)12(2)3/h5-12,18H,4H2,1-3H3.
What are the key properties of 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene?
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene has a molecular weight of 412.17 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 104661812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).