2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene

C17H17Br2ClO — CID 104662090

IUPAC2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)c2ccc(Cl)c(C)c2)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-3-8-21-16-7-5-13(10-14(16)18)17(19)12-4-6-15(20)11(2)9-12/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyCYSMAUBTJQCJEE-UHFFFAOYSA-N
MW432.58 g/mol
LogP6.68
Rot. Bonds5

About 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene

2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene (PubChem CID 104662090) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
PubChem CID104662090
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)c2ccc(Cl)c(C)c2)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-3-8-21-16-7-5-13(10-14(16)18)17(19)12-4-6-15(20)11(2)9-12/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyCYSMAUBTJQCJEE-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 56.68
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-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 104662177
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
(5-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanamine
CID 104657790
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene (CID 104662090) is 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene is CCCOc1ccc(C(Br)c2ccc(Cl)c(C)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene?
The InChIKey is CYSMAUBTJQCJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c1-3-8-21-16-7-5-13(10-14(16)18)17(19)12-4-6-15(20)11(2)9-12/h4-7,9-10,17H,3,8H2,1-2H3.
What are the key properties of 2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene?
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene has a molecular weight of 432.58 g/mol, XLogP of 6.68, 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-chloro-3-methylphenyl)methyl]-1-propoxybenzene is sourced from PubChem (CID 104662090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).