5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C44H60N2O6 — CID 67814935

IUPAC5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCC(N(C=C1C(=O)OC(C)(C)OC1=O)Cc1ccc(CC(C)C)cc1)N(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C44H60N2O6/c1-12-13-14-15-39(45(27-31-18-16-30(17-19-31)24-29(2)3)28-34-40(49)51-44(10,11)52-41(34)50)46(37-22-20-32(47)25-35(37)42(4,5)6)38-23-21-33(48)26-36(38)43(7,8)9/h16-23,25-26,28-29,39,47-48H,12-15,24,27H2,1-11H3
InChIKeyUTOWLIOAMYUIQW-UHFFFAOYSA-N
MW712.97 g/mol
LogP10.16
Rot. Bonds13

About 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67814935) has the molecular formula C44H60N2O6 and a molecular weight of 712.97 g/mol. Its IUPAC name is 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67814935
Molecular FormulaC44H60N2O6
Molecular Weight712.97 g/mol
Exact Mass712.45
IUPAC Name5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCC(N(C=C1C(=O)OC(C)(C)OC1=O)Cc1ccc(CC(C)C)cc1)N(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C44H60N2O6/c1-12-13-14-15-39(45(27-31-18-16-30(17-19-31)24-29(2)3)28-34-40(49)51-44(10,11)52-41(34)50)46(37-22-20-32(47)25-35(37)42(4,5)6)38-23-21-33(48)26-36(38)43(7,8)9/h16-23,25-26,28-29,39,47-48H,12-15,24,27H2,1-11H3
InChIKeyUTOWLIOAMYUIQW-UHFFFAOYSA-N
XLogP10.16
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67814935) is 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCC(N(C=C1C(=O)OC(C)(C)OC1=O)Cc1ccc(CC(C)C)cc1)N(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C.
What is the InChIKey of 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UTOWLIOAMYUIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O6/c1-12-13-14-15-39(45(27-31-18-16-30(17-19-31)24-29(2)3)28-34-40(49)51-44(10,11)52-41(34)50)46(37-22-20-32(47)25-35(37)42(4,5)6)38-23-21-33(48)26-36(38)43(7,8)9/h16-23,25-26,28-29,39,47-48H,12-15,24,27H2,1-11H3.
What are the key properties of 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 712.97 g/mol, XLogP of 10.16, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl-[[4-(2-methylpropyl)phenyl]methyl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67814935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).