1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene

C15H12Br2Cl2O2 — CID 107991738

IUPAC1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Br)c2ccc(Cl)c(Br)c2)cc1OC
InChIInChI=1S/C15H12Br2Cl2O2/c1-20-13-6-9(12(19)7-14(13)21-2)15(17)8-3-4-11(18)10(16)5-8/h3-7,15H,1-2H3
InChIKeyHRTICPWSLWRVIA-UHFFFAOYSA-N
MW454.97 g/mol
LogP6.26
Rot. Bonds4

About 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene

1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene (PubChem CID 107991738) has the molecular formula C15H12Br2Cl2O2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
PubChem CID107991738
Molecular FormulaC15H12Br2Cl2O2
Molecular Weight454.97 g/mol
Exact Mass451.86
IUPAC Name1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Br)c2ccc(Cl)c(Br)c2)cc1OC
InChIInChI=1S/C15H12Br2Cl2O2/c1-20-13-6-9(12(19)7-14(13)21-2)15(17)8-3-4-11(18)10(16)5-8/h3-7,15H,1-2H3
InChIKeyHRTICPWSLWRVIA-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.97
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-bromo-3-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 81294064
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958779
1-bromo-4-[bromo-(3-bromo-4-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992248
1-bromo-2-[(3-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991491
(3-bromo-4-chlorophenyl)-(2-bromo-4,5-dimethoxyphenyl)methanamine
CID 107998531
1-[bromo-(2-bromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63445141
1-[bromo-(2,4-dibromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958777
(3-bromo-4-chlorophenyl)-(2,5-dichloro-4-methoxyphenyl)methanamine
CID 107998899
1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 63435476
4-bromo-2-[bromo-(4-methoxy-3-methylphenyl)methyl]-1-chlorobenzene
CID 63442964
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992249

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The IUPAC name of 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene (CID 107991738) is 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene is COc1cc(Cl)c(C(Br)c2ccc(Cl)c(Br)c2)cc1OC.
What is the InChIKey of 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The InChIKey is HRTICPWSLWRVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2Cl2O2/c1-20-13-6-9(12(19)7-14(13)21-2)15(17)8-3-4-11(18)10(16)5-8/h3-7,15H,1-2H3.
What are the key properties of 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene has a molecular weight of 454.97 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene is sourced from PubChem (CID 107991738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).