2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol

C42H61NO4 — CID 175198747

IUPAC2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol
SMILESCc1cc(CCC(O)n2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H61NO4/c1-25-19-26(20-31(35(25)45)40(8,9)10)17-18-34(44)43-46-36-29(21-27(38(2,3)4)23-32(36)41(11,12)13)30-22-28(39(5,6)7)24-33(37(30)47-43)42(14,15)16/h19-24,34,44-45H,17-18H2,1-16H3
InChIKeyZHTLJROAZFXSMY-UHFFFAOYSA-N
MW643.95 g/mol
LogP11.73
Rot. Bonds4

About 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol

2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol (PubChem CID 175198747) has the molecular formula C42H61NO4 and a molecular weight of 643.95 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol
PubChem CID175198747
Molecular FormulaC42H61NO4
Molecular Weight643.95 g/mol
Exact Mass643.46
IUPAC Name2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol
SMILESCc1cc(CCC(O)n2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H61NO4/c1-25-19-26(20-31(35(25)45)40(8,9)10)17-18-34(44)43-46-36-29(21-27(38(2,3)4)23-32(36)41(11,12)13)30-22-28(39(5,6)7)24-33(37(30)47-43)42(14,15)16/h19-24,34,44-45H,17-18H2,1-16H3
InChIKeyZHTLJROAZFXSMY-UHFFFAOYSA-N
XLogP11.73
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.95
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 11136318
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite
CID 157098725
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
2-tert-butyl-4-(6-hydroxy-2-methylheptan-2-yl)-6-methylphenol
CID 88687276
2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetrapropylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol
CID 87770730
1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
CID 169276217
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 160596622
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
2-tert-butyl-4,6-dimethylphenol
CID 87814182

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol (CID 175198747) is 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol is Cc1cc(CCC(O)n2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol?
The InChIKey is ZHTLJROAZFXSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61NO4/c1-25-19-26(20-31(35(25)45)40(8,9)10)17-18-34(44)43-46-36-29(21-27(38(2,3)4)23-32(36)41(11,12)13)30-22-28(39(5,6)7)24-33(37(30)47-43)42(14,15)16/h19-24,34,44-45H,17-18H2,1-16H3.
What are the key properties of 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol?
2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol has a molecular weight of 643.95 g/mol, XLogP of 11.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-hydroxy-3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxazepin-6-yl)propyl]-6-methylphenol is sourced from PubChem (CID 175198747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).