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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Related Compounds

1-tert-butyl-4-methoxy-2-phenoxybenzene
CID 143202933
2-tert-butyl-6-methoxy-4-methylaniline
CID 175292269
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-(4-methoxyphenyl)phosphanyl]-4-methylphenol
CID 19351828
2-tert-butyl-4-methoxy-1-methylbenzene;hydrofluoride
CID 157336845
1,2-ditert-butyl-3-(3,4-ditert-butylphenoxy)benzene
CID 164732315
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
[2-(4-tert-butylphenoxy)-4-methylphenyl]methanamine
CID 63456891
1-(113C)methoxy-4-methylbenzene
CID 166176950
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
CID 81273121
[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis(4-methoxyphenyl)sulfanium
CID 58908064

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).