2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene

C18H21ClO — CID 115956504

IUPAC2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(COc2c(C)cccc2CCl)c(C)c1
InChIInChI=1S/C18H21ClO/c1-12-8-14(3)17(15(4)9-12)11-20-18-13(2)6-5-7-16(18)10-19/h5-9H,10-11H2,1-4H3
InChIKeyKLTKVMBOUSAURX-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.24
Rot. Bonds4

About 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene

2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene (PubChem CID 115956504) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
PubChem CID115956504
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(COc2c(C)cccc2CCl)c(C)c1
InChIInChI=1S/C18H21ClO/c1-12-8-14(3)17(15(4)9-12)11-20-18-13(2)6-5-7-16(18)10-19/h5-9H,10-11H2,1-4H3
InChIKeyKLTKVMBOUSAURX-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene 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-chloro-2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613291
[3-chloro-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 115956314
2-bromo-1-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613290
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
CID 112613382
2-bromo-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1-methoxybenzene
CID 115956472
[3-methoxy-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 62550020
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112641170
5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 112613264
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene (CID 115956504) is 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(COc2c(C)cccc2CCl)c(C)c1.
What is the InChIKey of 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene?
The InChIKey is KLTKVMBOUSAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-12-8-14(3)17(15(4)9-12)11-20-18-13(2)6-5-7-16(18)10-19/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene?
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene has a molecular weight of 288.82 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 115956504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).