1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene

C22H30O2 — CID 91576269

IUPAC1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene
SMILESCOc1ccc(Oc2cc(C)cc(C(C)(C)C)c2C(C)(C)C)cc1
InChIInChI=1S/C22H30O2/c1-15-13-18(21(2,3)4)20(22(5,6)7)19(14-15)24-17-11-9-16(23-8)10-12-17/h9-14H,1-8H3
InChIKeyNXOYZAHYGRRQOU-UHFFFAOYSA-N
MW326.48 g/mol
LogP6.39
Rot. Bonds3

About 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene

1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene (PubChem CID 91576269) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene
PubChem CID91576269
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene
SMILESCOc1ccc(Oc2cc(C)cc(C(C)(C)C)c2C(C)(C)C)cc1
InChIInChI=1S/C22H30O2/c1-15-13-18(21(2,3)4)20(22(5,6)7)19(14-15)24-17-11-9-16(23-8)10-12-17/h9-14H,1-8H3
InChIKeyNXOYZAHYGRRQOU-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene?
The IUPAC name of 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene (CID 91576269) is 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene.
What is the SMILES notation for 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene?
The canonical SMILES for 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene is COc1ccc(Oc2cc(C)cc(C(C)(C)C)c2C(C)(C)C)cc1.
What is the InChIKey of 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene?
The InChIKey is NXOYZAHYGRRQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-15-13-18(21(2,3)4)20(22(5,6)7)19(14-15)24-17-11-9-16(23-8)10-12-17/h9-14H,1-8H3.
What are the key properties of 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene?
1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene has a molecular weight of 326.48 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-(4-methoxyphenoxy)-5-methylbenzene is sourced from PubChem (CID 91576269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).