2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene

C18H20BrClO — CID 115369895

IUPAC2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene
SMILESCCc1ccc(CC)c(C(Cl)c2ccc(Br)cc2OC)c1
InChIInChI=1S/C18H20BrClO/c1-4-12-6-7-13(5-2)16(10-12)18(20)15-9-8-14(19)11-17(15)21-3/h6-11,18H,4-5H2,1-3H3
InChIKeyBIJINTAQMBJVSS-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.91
Rot. Bonds5

About 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene

2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene (PubChem CID 115369895) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene
PubChem CID115369895
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene
SMILESCCc1ccc(CC)c(C(Cl)c2ccc(Br)cc2OC)c1
InChIInChI=1S/C18H20BrClO/c1-4-12-6-7-13(5-2)16(10-12)18(20)15-9-8-14(19)11-17(15)21-3/h6-11,18H,4-5H2,1-3H3
InChIKeyBIJINTAQMBJVSS-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.91
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-(4-bromo-2-methoxyphenyl)-2-(4-bromophenyl)ethanol
CID 115370061
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
CID 113296141
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
1-bromo-2-chloro-4-[chloro-(2,5-diethylphenyl)methyl]benzene
CID 81308392
3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
CID 102836336
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
chloro-(5-ethyl-2-methoxyphenyl)methanamine
CID 116947761

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene?
The IUPAC name of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene (CID 115369895) is 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene.
What is the SMILES notation for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene?
The canonical SMILES for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene is CCc1ccc(CC)c(C(Cl)c2ccc(Br)cc2OC)c1.
What is the InChIKey of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene?
The InChIKey is BIJINTAQMBJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-4-12-6-7-13(5-2)16(10-12)18(20)15-9-8-14(19)11-17(15)21-3/h6-11,18H,4-5H2,1-3H3.
What are the key properties of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene?
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene has a molecular weight of 367.71 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-diethylbenzene is sourced from PubChem (CID 115369895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).