1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene

C15H12Br2Cl2O — CID 81473241

IUPAC1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
SMILESCOc1cc(Cl)ccc1C(Cl)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C15H12Br2Cl2O/c1-8-5-13(17)11(7-12(8)16)15(19)10-4-3-9(18)6-14(10)20-2/h3-7,15H,1-2H3
InChIKeyNEXAHHOOHSPIEA-UHFFFAOYSA-N
MW438.97 g/mol
LogP6.51
Rot. Bonds3

About 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene (PubChem CID 81473241) has the molecular formula C15H12Br2Cl2O and a molecular weight of 438.97 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
PubChem CID81473241
Molecular FormulaC15H12Br2Cl2O
Molecular Weight438.97 g/mol
Exact Mass435.86
IUPAC Name1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
SMILESCOc1cc(Cl)ccc1C(Cl)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C15H12Br2Cl2O/c1-8-5-13(17)11(7-12(8)16)15(19)10-4-3-9(18)6-14(10)20-2/h3-7,15H,1-2H3
InChIKeyNEXAHHOOHSPIEA-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 56.51
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-5-[chloro-(5-chloro-2-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 82891475
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991493
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethoxybenzene
CID 107991463
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene
CID 55197955
1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81051129
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
1-(5-bromo-2-methoxy-4-methylphenyl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871128

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene (CID 81473241) is 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene is COc1cc(Cl)ccc1C(Cl)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene?
The InChIKey is NEXAHHOOHSPIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2Cl2O/c1-8-5-13(17)11(7-12(8)16)15(19)10-4-3-9(18)6-14(10)20-2/h3-7,15H,1-2H3.
What are the key properties of 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene has a molecular weight of 438.97 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).