2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide

C94H139N3O13 — CID 157309613

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide
SMILESCC(C)(C)C1=CC(=CN(O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(=CN(O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)c1cc(C(=O)OC/C=[N+](\[O-])CCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H49NO7.2C30H45NO3/c1-31(2,3)23-17-21(18-24(27(23)36)32(4,5)6)29(38)41-15-13-35(40)14-16-42-30(39)22-19-25(33(7,8)9)28(37)26(20-22)34(10,11)12;1-27(2,3)21-13-19(25(32)23(15-21)29(7,8)9)17-31(34)18-20-14-22(28(4,5)6)16-24(26(20)33)30(10,11)12;1-27(2,3)21-13-19(14-22(25(21)32)28(4,5)6)17-31(34)18-20-15-23(29(7,8)9)26(33)24(16-20)30(10,11)12/h13,17-20,36-37H,14-16H2,1-12H3;2*13-17,33-34H,18H2,1-12H3/b35-13-;;
InChIKeyFBYLAOWYYLSHFS-KDWJMLLPSA-N
MW1519.15 g/mol
LogP22.06
Rot. Bonds13

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide (PubChem CID 157309613) has the molecular formula C94H139N3O13 and a molecular weight of 1519.15 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide
PubChem CID157309613
Molecular FormulaC94H139N3O13
Molecular Weight1519.15 g/mol
Exact Mass1518.03
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide
SMILESCC(C)(C)C1=CC(=CN(O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(=CN(O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)c1cc(C(=O)OC/C=[N+](\[O-])CCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H49NO7.2C30H45NO3/c1-31(2,3)23-17-21(18-24(27(23)36)32(4,5)6)29(38)41-15-13-35(40)14-16-42-30(39)22-19-25(33(7,8)9)28(37)26(20-22)34(10,11)12;1-27(2,3)21-13-19(25(32)23(15-21)29(7,8)9)17-31(34)18-20-14-22(28(4,5)6)16-24(26(20)33)30(10,11)12;1-27(2,3)21-13-19(14-22(25(21)32)28(4,5)6)17-31(34)18-20-15-23(29(7,8)9)26(33)24(16-20)30(10,11)12/h13,17-20,36-37H,14-16H2,1-12H3;2*13-17,33-34H,18H2,1-12H3/b35-13-;;
InChIKeyFBYLAOWYYLSHFS-KDWJMLLPSA-N
XLogP22.06
TPSA240.67 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001519.15
LogP ≤ 522.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide with MolForge

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Related Compounds

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-methylamino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;ethanol;titanium
CID 6850121
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
CID 139030894
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 88806168
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2,2-bis(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 156896288

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide (CID 157309613) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide is CC(C)(C)C1=CC(=CN(O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(=CN(O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)c1cc(C(=O)OC/C=[N+](\[O-])CCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide?
The InChIKey is FBYLAOWYYLSHFS-KDWJMLLPSA-N. The full InChI is InChI=1S/C34H49NO7.2C30H45NO3/c1-31(2,3)23-17-21(18-24(27(23)36)32(4,5)6)29(38)41-15-13-35(40)14-16-42-30(39)22-19-25(33(7,8)9)28(37)26(20-22)34(10,11)12;1-27(2,3)21-13-19(25(32)23(15-21)29(7,8)9)17-31(34)18-20-14-22(28(4,5)6)16-24(26(20)33)30(10,11)12;1-27(2,3)21-13-19(14-22(25(21)32)28(4,5)6)17-31(34)18-20-15-23(29(7,8)9)26(33)24(16-20)30(10,11)12/h13,17-20,36-37H,14-16H2,1-12H3;2*13-17,33-34H,18H2,1-12H3/b35-13-;;.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide has a molecular weight of 1519.15 g/mol, XLogP of 22.06, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,4-dien-1-one;2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyamino]methylidene]cyclohexa-2,5-dien-1-one;2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-N-[2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethyl]ethanimine oxide is sourced from PubChem (CID 157309613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).