5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H31NO4 — CID 168598014

IUPAC5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN(CCCC)Cc1ccccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H31NO4/c1-5-7-13-23(14-8-6-2)16-18-12-10-9-11-17(18)15-19-20(24)26-22(3,4)27-21(19)25/h9-12,15H,5-8,13-14,16H2,1-4H3
InChIKeyCGGUINMNPPUDNI-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.31
Rot. Bonds9

About 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598014) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598014
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN(CCCC)Cc1ccccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C22H31NO4/c1-5-7-13-23(14-8-6-2)16-18-12-10-9-11-17(18)15-19-20(24)26-22(3,4)27-21(19)25/h9-12,15H,5-8,13-14,16H2,1-4H3
InChIKeyCGGUINMNPPUDNI-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598014) is 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCN(CCCC)Cc1ccccc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CGGUINMNPPUDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-5-7-13-23(14-8-6-2)16-18-12-10-9-11-17(18)15-19-20(24)26-22(3,4)27-21(19)25/h9-12,15H,5-8,13-14,16H2,1-4H3.
What are the key properties of 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 373.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).