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

C19H23ClO — CID 63567670

IUPAC4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene
SMILESCc1cc(Oc2ccc(C(C)(C)C)cc2C)ccc1CCl
InChIInChI=1S/C19H23ClO/c1-13-11-17(8-6-15(13)12-20)21-18-9-7-16(10-14(18)2)19(3,4)5/h6-11H,12H2,1-5H3
InChIKeyRKNJWLRIEKQRIC-UHFFFAOYSA-N
MW302.85 g/mol
LogP6.13
Rot. Bonds3

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

4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene (PubChem CID 63567670) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene
PubChem CID63567670
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene
SMILESCc1cc(Oc2ccc(C(C)(C)C)cc2C)ccc1CCl
InChIInChI=1S/C19H23ClO/c1-13-11-17(8-6-15(13)12-20)21-18-9-7-16(10-14(18)2)19(3,4)5/h6-11H,12H2,1-5H3
InChIKeyRKNJWLRIEKQRIC-UHFFFAOYSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 56.13
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-chloro-1-(chloromethyl)-4-(4-chloro-2-methylphenoxy)benzene
CID 114064510
1-(chloromethyl)-2-methyl-4-(2-propoxyphenoxy)benzene
CID 63566952
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
4-chloro-1-(chloromethyl)-2-(3,4-dimethylphenoxy)benzene
CID 114846964
[4-bromo-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol
CID 43365121
1-[3-(4-tert-butyl-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 63942716
[2-(4-tert-butyl-2-methylphenoxy)-4-methylphenyl]methanamine
CID 63456905
2-(4-tert-butyl-2-methylphenoxy)-6-(chloromethyl)pyrazine
CID 66467805
1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
CID 107087596
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
[4-(2-tert-butylphenoxy)-2-methylphenyl]methanol
CID 63540635

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene?
The IUPAC name of 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene (CID 63567670) is 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene.
What is the SMILES notation for 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene?
The canonical SMILES for 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene is Cc1cc(Oc2ccc(C(C)(C)C)cc2C)ccc1CCl.
What is the InChIKey of 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene?
The InChIKey is RKNJWLRIEKQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-13-11-17(8-6-15(13)12-20)21-18-9-7-16(10-14(18)2)19(3,4)5/h6-11H,12H2,1-5H3.
What are the key properties of 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene?
4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene has a molecular weight of 302.85 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene is sourced from PubChem (CID 63567670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).