2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene

C14H11BrCl2O — CID 63436956

IUPAC2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene
SMILESCOc1ccc(C(Br)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H11BrCl2O/c1-18-11-5-2-9(3-6-11)14(15)12-8-10(16)4-7-13(12)17/h2-8,14H,1H3
InChIKeyZGTQEQIPWDISSO-UHFFFAOYSA-N
MW346.05 g/mol
LogP5.49
Rot. Bonds3

About 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene

2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene (PubChem CID 63436956) has the molecular formula C14H11BrCl2O and a molecular weight of 346.05 g/mol. Its IUPAC name is 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene
PubChem CID63436956
Molecular FormulaC14H11BrCl2O
Molecular Weight346.05 g/mol
Exact Mass343.94
IUPAC Name2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene
SMILESCOc1ccc(C(Br)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H11BrCl2O/c1-18-11-5-2-9(3-6-11)14(15)12-8-10(16)4-7-13(12)17/h2-8,14H,1H3
InChIKeyZGTQEQIPWDISSO-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.05
LogP ≤ 55.49
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

4-bromo-2-[bromo-(4-methoxyphenyl)methyl]-1-chlorobenzene
CID 63437208
2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene
CID 63437551
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-[bromo-(2,5-dichlorophenyl)methyl]-4-chloro-2-methoxybenzene
CID 63445203
2-[bromo-(4-propylphenyl)methyl]-1,4-dichlorobenzene
CID 55198580
3-[bromo-(4-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 63444952
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene (CID 63436956) is 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene is COc1ccc(C(Br)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene?
The InChIKey is ZGTQEQIPWDISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2O/c1-18-11-5-2-9(3-6-11)14(15)12-8-10(16)4-7-13(12)17/h2-8,14H,1H3.
What are the key properties of 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene?
2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene has a molecular weight of 346.05 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene is sourced from PubChem (CID 63436956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).