2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride

C28H43ClN2O5 — CID 135853158

IUPAC2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride
SMILESCN(C)Cc1ccc(OCCc2coc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1.Cl.O.O
InChIInChI=1S/C28H38N2O3.ClH.2H2O/c1-27(2,3)23-15-20(16-24(25(23)31)28(4,5)6)26-29-21(18-33-26)13-14-32-22-11-9-19(10-12-22)17-30(7)8;;;/h9-12,15-16,18,31H,13-14,17H2,1-8H3;1H;2*1H2
InChIKeyIJRCDBHHHFUFPH-UHFFFAOYSA-N
MW523.11 g/mol
LogP5.10
Rot. Bonds7

About 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride

2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride (PubChem CID 135853158) has the molecular formula C28H43ClN2O5 and a molecular weight of 523.11 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride
PubChem CID135853158
Molecular FormulaC28H43ClN2O5
Molecular Weight523.11 g/mol
Exact Mass522.29
IUPAC Name2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride
SMILESCN(C)Cc1ccc(OCCc2coc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1.Cl.O.O
InChIInChI=1S/C28H38N2O3.ClH.2H2O/c1-27(2,3)23-15-20(16-24(25(23)31)28(4,5)6)26-29-21(18-33-26)13-14-32-22-11-9-19(10-12-22)17-30(7)8;;;/h9-12,15-16,18,31H,13-14,17H2,1-8H3;1H;2*1H2
InChIKeyIJRCDBHHHFUFPH-UHFFFAOYSA-N
XLogP5.10
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.11
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride (CID 135853158) is 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride is CN(C)Cc1ccc(OCCc2coc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1.Cl.O.O.
What is the InChIKey of 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride?
The InChIKey is IJRCDBHHHFUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3.ClH.2H2O/c1-27(2,3)23-15-20(16-24(25(23)31)28(4,5)6)26-29-21(18-33-26)13-14-32-22-11-9-19(10-12-22)17-30(7)8;;;/h9-12,15-16,18,31H,13-14,17H2,1-8H3;1H;2*1H2.
What are the key properties of 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride?
2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride has a molecular weight of 523.11 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[4-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol;dihydrate;hydrochloride is sourced from PubChem (CID 135853158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).