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

C26H33N3O5 — CID 19103151

IUPAC5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(Nc2cccnc2)Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O1
InChIInChI=1S/C26H33N3O5/c1-24(2,3)17-12-16(13-18(20(17)30)25(4,5)6)29-21(28-15-10-9-11-27-14-15)19-22(31)33-26(7,8)34-23(19)32/h9-14,28-30H,1-8H3
InChIKeyCWKYQSBUOBFIKT-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.95
Rot. Bonds4

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

5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 19103151) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID19103151
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(Nc2cccnc2)Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O1
InChIInChI=1S/C26H33N3O5/c1-24(2,3)17-12-16(13-18(20(17)30)25(4,5)6)29-21(28-15-10-9-11-27-14-15)19-22(31)33-26(7,8)34-23(19)32/h9-14,28-30H,1-8H3
InChIKeyCWKYQSBUOBFIKT-UHFFFAOYSA-N
XLogP4.95
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 19103151) is 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(Nc2cccnc2)Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O1.
What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CWKYQSBUOBFIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-24(2,3)17-12-16(13-18(20(17)30)25(4,5)6)29-21(28-15-10-9-11-27-14-15)19-22(31)33-26(7,8)34-23(19)32/h9-14,28-30H,1-8H3.
What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 467.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 19103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).