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

C44H60N2O6 — CID 67814932

IUPAC5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)Cc1ccc(CNC=C2C(=O)OC(C)(C)OC2=O)cc1CCCCC(C)N(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C44H60N2O6/c1-28(2)22-32-17-16-30(26-45-27-35-40(49)51-44(10,11)52-41(35)50)23-31(32)15-13-12-14-29(3)46(38-20-18-33(47)24-36(38)42(4,5)6)39-21-19-34(48)25-37(39)43(7,8)9/h16-21,23-25,27-29,45,47-48H,12-15,22,26H2,1-11H3
InChIKeyHBETYCNXWVIEFG-UHFFFAOYSA-N
MW712.97 g/mol
LogP9.64
Rot. Bonds13

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

5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67814932) has the molecular formula C44H60N2O6 and a molecular weight of 712.97 g/mol. Its IUPAC name is 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67814932
Molecular FormulaC44H60N2O6
Molecular Weight712.97 g/mol
Exact Mass712.45
IUPAC Name5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)Cc1ccc(CNC=C2C(=O)OC(C)(C)OC2=O)cc1CCCCC(C)N(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C44H60N2O6/c1-28(2)22-32-17-16-30(26-45-27-35-40(49)51-44(10,11)52-41(35)50)23-31(32)15-13-12-14-29(3)46(38-20-18-33(47)24-36(38)42(4,5)6)39-21-19-34(48)25-37(39)43(7,8)9/h16-21,23-25,27-29,45,47-48H,12-15,22,26H2,1-11H3
InChIKeyHBETYCNXWVIEFG-UHFFFAOYSA-N
XLogP9.64
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 59.64
H-Bond Donors ≤ 53
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': '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-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67814932) is 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)Cc1ccc(CNC=C2C(=O)OC(C)(C)OC2=O)cc1CCCCC(C)N(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C.
What is the InChIKey of 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HBETYCNXWVIEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O6/c1-28(2)22-32-17-16-30(26-45-27-35-40(49)51-44(10,11)52-41(35)50)23-31(32)15-13-12-14-29(3)46(38-20-18-33(47)24-36(38)42(4,5)6)39-21-19-34(48)25-37(39)43(7,8)9/h16-21,23-25,27-29,45,47-48H,12-15,22,26H2,1-11H3.
What are the key properties of 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 712.97 g/mol, XLogP of 9.64, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[5-(2-tert-butyl-N-(2-tert-butyl-4-hydroxyphenyl)-4-hydroxyanilino)hexyl]-4-(2-methylpropyl)phenyl]methylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).