1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene

C17H17Br2ClO — CID 104661898

IUPAC1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(Br)c(C)c2)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-3-8-21-16-7-5-13(10-15(16)19)17(20)12-4-6-14(18)11(2)9-12/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyXQSUUZSRKZHPBM-UHFFFAOYSA-N
MW432.58 g/mol
LogP6.64
Rot. Bonds5

About 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene

1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene (PubChem CID 104661898) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
PubChem CID104661898
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(Br)c(C)c2)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-3-8-21-16-7-5-13(10-15(16)19)17(20)12-4-6-14(18)11(2)9-12/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyXQSUUZSRKZHPBM-UHFFFAOYSA-N
XLogP6.64
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 ≤ 56.64
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-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 104662002
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene?
The IUPAC name of 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene (CID 104661898) is 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene?
The canonical SMILES for 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene is CCCOc1ccc(C(Cl)c2ccc(Br)c(C)c2)cc1Br.
What is the InChIKey of 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene?
The InChIKey is XQSUUZSRKZHPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c1-3-8-21-16-7-5-13(10-15(16)19)17(20)12-4-6-14(18)11(2)9-12/h4-7,9-10,17H,3,8H2,1-2H3.
What are the key properties of 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene?
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene has a molecular weight of 432.58 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene is sourced from PubChem (CID 104661898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).