2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene

C17H18Cl2O — CID 114847049

IUPAC2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1Oc1cc(Cl)ccc1CCl
InChIInChI=1S/C17H18Cl2O/c1-11(2)13-5-4-12(3)16(8-13)20-17-9-15(19)7-6-14(17)10-18/h4-9,11H,10H2,1-3H3
InChIKeyHYKIWGXQAYNFKM-UHFFFAOYSA-N
MW309.24 g/mol
LogP6.30
Rot. Bonds4

About 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene

2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene (PubChem CID 114847049) has the molecular formula C17H18Cl2O and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene
PubChem CID114847049
Molecular FormulaC17H18Cl2O
Molecular Weight309.24 g/mol
Exact Mass308.07
IUPAC Name2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1Oc1cc(Cl)ccc1CCl
InChIInChI=1S/C17H18Cl2O/c1-11(2)13-5-4-12(3)16(8-13)20-17-9-15(19)7-6-14(17)10-18/h4-9,11H,10H2,1-3H3
InChIKeyHYKIWGXQAYNFKM-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.24
LogP ≤ 56.30
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

2-[5-chloro-2-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanamine
CID 114863207
4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde
CID 114844853
5-chloro-2-[5-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 114846926
4-chloro-1-(chloromethyl)-2-(3,4-dimethylphenoxy)benzene
CID 114846964
4-(chloromethyl)-3-(5-chloro-2-methylphenoxy)pyridine
CID 105067739
1-[5-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846944
4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzenecarboximidamide
CID 63525014
[4-bromo-2-(2-methyl-5-propan-2-ylphenoxy)phenyl]methanamine
CID 63552389
[4-chloro-2-(4-propan-2-ylphenoxy)phenyl]methanamine
CID 63456564
1,2,3,4-tetramethyl-5-(2-methyl-5-propan-2-ylphenoxy)benzene
CID 71382787
4-chloro-1-(chloromethyl)-2-(4-fluorophenoxy)benzene
CID 114846971
2,3,5-trichloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridine
CID 102749594

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene (CID 114847049) is 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1Oc1cc(Cl)ccc1CCl.
What is the InChIKey of 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene?
The InChIKey is HYKIWGXQAYNFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O/c1-11(2)13-5-4-12(3)16(8-13)20-17-9-15(19)7-6-14(17)10-18/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene?
2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene has a molecular weight of 309.24 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 114847049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).