1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene

C17H17BrCl2O — CID 63431203

IUPAC1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H17BrCl2O/c1-10-4-5-12(6-11(10)2)7-16(20)14-8-13(19)9-15(18)17(14)21-3/h4-6,8-9,16H,7H2,1-3H3
InChIKeyJAJHUFVYWIBPSI-UHFFFAOYSA-N
MW388.13 g/mol
LogP6.25
Rot. Bonds4

About 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene

1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene (PubChem CID 63431203) has the molecular formula C17H17BrCl2O and a molecular weight of 388.13 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene
PubChem CID63431203
Molecular FormulaC17H17BrCl2O
Molecular Weight388.13 g/mol
Exact Mass385.98
IUPAC Name1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H17BrCl2O/c1-10-4-5-12(6-11(10)2)7-16(20)14-8-13(19)9-15(18)17(14)21-3/h4-6,8-9,16H,7H2,1-3H3
InChIKeyJAJHUFVYWIBPSI-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.13
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-5-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63428538
1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene
CID 63430608
1-bromo-2-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 113403141
1-bromo-5-chloro-3-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxybenzene
CID 63430919
1-bromo-2-chloro-4-[1-chloro-2-(3,4-dimethylphenyl)ethyl]benzene
CID 81307831
(3-bromo-5-chloro-2-methoxyphenyl)-(3-bromo-4-methylphenyl)methanamine
CID 81471992
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylethanamine
CID 43197324
1-bromo-5-chloro-3-[chloro-(2-methoxy-5-methylphenyl)methyl]-2-methoxybenzene
CID 63431157
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chloro-2-methoxybenzene
CID 63430739
2-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-1-methylbenzene
CID 82891112
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene?
The IUPAC name of 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene (CID 63431203) is 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene.
What is the SMILES notation for 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene?
The canonical SMILES for 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Cl)Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene?
The InChIKey is JAJHUFVYWIBPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2O/c1-10-4-5-12(6-11(10)2)7-16(20)14-8-13(19)9-15(18)17(14)21-3/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene?
1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene has a molecular weight of 388.13 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene is sourced from PubChem (CID 63431203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).