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

C40H60N2O5 — CID 18947648

IUPAC5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C40H60N2O5/c1-14-15-16-17-26(2)42(25-28-20-18-27(19-21-28)24-37(3,4)5)34(32-35(44)46-40(12,13)47-36(32)45)41-29-22-30(38(6,7)8)33(43)31(23-29)39(9,10)11/h18-23,26,41,43H,14-17,24-25H2,1-13H3
InChIKeyVAHJCIJUTSZRFO-UHFFFAOYSA-N
MW648.93 g/mol
LogP9.51
Rot. Bonds11

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

5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 18947648) has the molecular formula C40H60N2O5 and a molecular weight of 648.93 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID18947648
Molecular FormulaC40H60N2O5
Molecular Weight648.93 g/mol
Exact Mass648.45
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C40H60N2O5/c1-14-15-16-17-26(2)42(25-28-20-18-27(19-21-28)24-37(3,4)5)34(32-35(44)46-40(12,13)47-36(32)45)41-29-22-30(38(6,7)8)33(43)31(23-29)39(9,10)11/h18-23,26,41,43H,14-17,24-25H2,1-13H3
InChIKeyVAHJCIJUTSZRFO-UHFFFAOYSA-N
XLogP9.51
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 18947648) is 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VAHJCIJUTSZRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O5/c1-14-15-16-17-26(2)42(25-28-20-18-27(19-21-28)24-37(3,4)5)34(32-35(44)46-40(12,13)47-36(32)45)41-29-22-30(38(6,7)8)33(43)31(23-29)39(9,10)11/h18-23,26,41,43H,14-17,24-25H2,1-13H3.
What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 648.93 g/mol, XLogP of 9.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-heptan-2-ylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 18947648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).