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

C17H17Br2ClO — CID 107983638

IUPAC2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
SMILESCCCOc1ccc(C(Cl)c2cccc(C)c2Br)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-3-9-21-15-8-7-12(10-14(15)18)17(20)13-6-4-5-11(2)16(13)19/h4-8,10,17H,3,9H2,1-2H3
InChIKeyWRJZTIUOGUKDAC-UHFFFAOYSA-N
MW432.58 g/mol
LogP6.64
Rot. Bonds5

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

2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene (PubChem CID 107983638) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
PubChem CID107983638
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
SMILESCCCOc1ccc(C(Cl)c2cccc(C)c2Br)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-3-9-21-15-8-7-12(10-14(15)18)17(20)13-6-4-5-11(2)16(13)19/h4-8,10,17H,3,9H2,1-2H3
InChIKeyWRJZTIUOGUKDAC-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

1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
CID 104661490
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 104662002
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
(3-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 104661288
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
(3-bromo-4-propoxyphenyl)-(2-chlorophenyl)methanol
CID 104661270
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene?
The IUPAC name of 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene (CID 107983638) is 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene?
The canonical SMILES for 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene is CCCOc1ccc(C(Cl)c2cccc(C)c2Br)cc1Br.
What is the InChIKey of 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene?
The InChIKey is WRJZTIUOGUKDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c1-3-9-21-15-8-7-12(10-14(15)18)17(20)13-6-4-5-11(2)16(13)19/h4-8,10,17H,3,9H2,1-2H3.
What are the key properties of 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene?
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-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 2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene is sourced from PubChem (CID 107983638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).