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

C16H16BrClO — CID 55197809

IUPAC1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C(Br)c1cc(C)ccc1C
InChIInChI=1S/C16H16BrClO/c1-10-4-5-11(2)14(8-10)16(17)13-7-6-12(18)9-15(13)19-3/h4-9,16H,1-3H3
InChIKeyBTVOUKLPXQOIBB-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.45
Rot. Bonds3

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

1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene (PubChem CID 55197809) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
PubChem CID55197809
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C(Br)c1cc(C)ccc1C
InChIInChI=1S/C16H16BrClO/c1-10-4-5-11(2)14(8-10)16(17)13-7-6-12(18)9-15(13)19-3/h4-9,16H,1-3H3
InChIKeyBTVOUKLPXQOIBB-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.45
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-(2,5-dimethylphenyl)methyl]-2,4-dimethoxybenzene
CID 63442063
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
1-[bromo-(2,5-dichlorophenyl)methyl]-4-chloro-2-methoxybenzene
CID 63445203
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447999
1-[bromo-(2,5-dimethylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443615
1-bromo-5-[bromo-(5-chloro-2-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396538
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-chloro-2-methoxybenzene
CID 63435485
5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764921
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
(4-chloro-2-methoxyphenyl)-(2-fluoro-5-methylphenyl)methanamine
CID 115852897
2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
CID 82890864
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-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene?
The IUPAC name of 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene (CID 55197809) is 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene.
What is the SMILES notation for 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene?
The canonical SMILES for 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene is COc1cc(Cl)ccc1C(Br)c1cc(C)ccc1C.
What is the InChIKey of 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene?
The InChIKey is BTVOUKLPXQOIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-10-4-5-11(2)14(8-10)16(17)13-7-6-12(18)9-15(13)19-3/h4-9,16H,1-3H3.
What are the key properties of 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene?
1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene is sourced from PubChem (CID 55197809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).