5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C39H56N2O5 — CID 18947645

IUPAC5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)Cc1ccc(CN(C(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=C2C(=O)OC(C)(C)OC2=O)C2CCCCC2)cc1
InChIInChI=1S/C39H56N2O5/c1-36(2,3)23-25-17-19-26(20-18-25)24-41(28-15-13-12-14-16-28)33(31-34(43)45-39(10,11)46-35(31)44)40-27-21-29(37(4,5)6)32(42)30(22-27)38(7,8)9/h17-22,28,40,42H,12-16,23-24H2,1-11H3
InChIKeyCBOUIJFYMJSVKU-UHFFFAOYSA-N
MW632.89 g/mol
LogP8.87
Rot. Bonds7

About 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 18947645) has the molecular formula C39H56N2O5 and a molecular weight of 632.89 g/mol. Its IUPAC name is 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID18947645
Molecular FormulaC39H56N2O5
Molecular Weight632.89 g/mol
Exact Mass632.42
IUPAC Name5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)Cc1ccc(CN(C(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=C2C(=O)OC(C)(C)OC2=O)C2CCCCC2)cc1
InChIInChI=1S/C39H56N2O5/c1-36(2,3)23-25-17-19-26(20-18-25)24-41(28-15-13-12-14-16-28)33(31-34(43)45-39(10,11)46-35(31)44)40-27-21-29(37(4,5)6)32(42)30(22-27)38(7,8)9/h17-22,28,40,42H,12-16,23-24H2,1-11H3
InChIKeyCBOUIJFYMJSVKU-UHFFFAOYSA-N
XLogP8.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 18947645) is 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)(C)Cc1ccc(CN(C(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)=C2C(=O)OC(C)(C)OC2=O)C2CCCCC2)cc1.
What is the InChIKey of 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CBOUIJFYMJSVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N2O5/c1-36(2,3)23-25-17-19-26(20-18-25)24-41(28-15-13-12-14-16-28)33(31-34(43)45-39(10,11)46-35(31)44)40-27-21-29(37(4,5)6)32(42)30(22-27)38(7,8)9/h17-22,28,40,42H,12-16,23-24H2,1-11H3.
What are the key properties of 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 632.89 g/mol, XLogP of 8.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclohexyl-[[4-(2,2-dimethylpropyl)phenyl]methyl]amino]-(3,5-ditert-butyl-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 18947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).