1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene

C17H17Br2ClO — CID 107099369

IUPAC1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C(Br)c1cccc(Cl)c1C
InChIInChI=1S/C17H17Br2ClO/c1-9-8-13(18)11(3)15(17(9)21-4)16(19)12-6-5-7-14(20)10(12)2/h5-8,16H,1-4H3
InChIKeyNZNNRPVWDSYIGS-UHFFFAOYSA-N
MW432.58 g/mol
LogP6.52
Rot. Bonds3

About 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene

1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene (PubChem CID 107099369) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
PubChem CID107099369
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C(Br)c1cccc(Cl)c1C
InChIInChI=1S/C17H17Br2ClO/c1-9-8-13(18)11(3)15(17(9)21-4)16(19)12-6-5-7-14(20)10(12)2/h5-8,16H,1-4H3
InChIKeyNZNNRPVWDSYIGS-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene 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-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 114375192
1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene
CID 107099391
1,4-dibromo-2-[bromo-(3-chloro-2-methylphenyl)methyl]benzene
CID 107099130
1-bromo-4-chloro-3-methoxy-2,5-dimethylbenzene
CID 84803778
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220560
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-chloro-2-methylbenzene
CID 107099304
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
(3-chloro-2-methylphenyl)-(2,5-dibromo-4-methylphenyl)methanamine
CID 107096610
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 107099335
(3-chloro-2-methylphenyl)-(2,5-dibromo-4-methylphenyl)methanol
CID 107098922
(5-bromo-2-methoxyphenyl)-(3-chloro-2-methylphenyl)methanamine
CID 107096345

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
The IUPAC name of 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene (CID 107099369) is 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
The canonical SMILES for 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene is COc1c(C)cc(Br)c(C)c1C(Br)c1cccc(Cl)c1C.
What is the InChIKey of 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
The InChIKey is NZNNRPVWDSYIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c1-9-8-13(18)11(3)15(17(9)21-4)16(19)12-6-5-7-14(20)10(12)2/h5-8,16H,1-4H3.
What are the key properties of 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene has a molecular weight of 432.58 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene is sourced from PubChem (CID 107099369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).