1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene

C18H20Cl2O — CID 63565889

IUPAC1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)c(Oc2cccc(Cl)c2CCl)c1
InChIInChI=1S/C18H20Cl2O/c1-12-8-9-14(18(2,3)4)17(10-12)21-16-7-5-6-15(20)13(16)11-19/h5-10H,11H2,1-4H3
InChIKeyXEJTYMWAUMBPSU-UHFFFAOYSA-N
MW323.26 g/mol
LogP6.48
Rot. Bonds3

About 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene

1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene (PubChem CID 63565889) has the molecular formula C18H20Cl2O and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
PubChem CID63565889
Molecular FormulaC18H20Cl2O
Molecular Weight323.26 g/mol
Exact Mass322.09
IUPAC Name1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)c(Oc2cccc(Cl)c2CCl)c1
InChIInChI=1S/C18H20Cl2O/c1-12-8-9-14(18(2,3)4)17(10-12)21-16-7-5-6-15(20)13(16)11-19/h5-10H,11H2,1-4H3
InChIKeyXEJTYMWAUMBPSU-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 56.48
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-chloro-2-(chloromethyl)-3-(2,5-dimethylphenoxy)benzene
CID 28947175
1-chloro-2-(chloromethyl)-3-(2-fluoro-5-methylphenoxy)benzene
CID 64853464
1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene
CID 107086562
[2-(2-tert-butyl-4-methylphenoxy)-6-chlorophenyl]methanol
CID 28945992
4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
CID 29012989
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164
2-(2-tert-butyl-5-methylphenoxy)-6-fluoroaniline
CID 60789578
1-chloro-3-(2-chloro-4-fluorophenoxy)-2-(chloromethyl)benzene
CID 63567494
[2-chloro-6-(2,5-dimethylphenoxy)phenyl]methanamine
CID 28966143
2-chloro-5-[3-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 63565892
1-chloro-2-(chloromethyl)-3-[2-(trifluoromethyl)phenoxy]benzene
CID 28946947
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene?
The IUPAC name of 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene (CID 63565889) is 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene.
What is the SMILES notation for 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene?
The canonical SMILES for 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene is Cc1ccc(C(C)(C)C)c(Oc2cccc(Cl)c2CCl)c1.
What is the InChIKey of 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene?
The InChIKey is XEJTYMWAUMBPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O/c1-12-8-9-14(18(2,3)4)17(10-12)21-16-7-5-6-15(20)13(16)11-19/h5-10H,11H2,1-4H3.
What are the key properties of 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene?
1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene has a molecular weight of 323.26 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene is sourced from PubChem (CID 63565889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).