2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione

C17H18N2O6 — CID 168536771

IUPAC2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(CC3COC(=O)N3)cc2)C(=O)O1
InChIInChI=1S/C17H18N2O6/c1-17(2)24-14(20)13(15(21)25-17)8-18-11-5-3-10(4-6-11)7-12-9-23-16(22)19-12/h3-6,8,12,18H,7,9H2,1-2H3,(H,19,22)
InChIKeySRRKXDPGRFGZCO-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.47
Rot. Bonds4

About 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168536771) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168536771
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(CC3COC(=O)N3)cc2)C(=O)O1
InChIInChI=1S/C17H18N2O6/c1-17(2)24-14(20)13(15(21)25-17)8-18-11-5-3-10(4-6-11)7-12-9-23-16(22)19-12/h3-6,8,12,18H,7,9H2,1-2H3,(H,19,22)
InChIKeySRRKXDPGRFGZCO-UHFFFAOYSA-N
XLogP1.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168536771) is 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(CC3COC(=O)N3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is SRRKXDPGRFGZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-17(2)24-14(20)13(15(21)25-17)8-18-11-5-3-10(4-6-11)7-12-9-23-16(22)19-12/h3-6,8,12,18H,7,9H2,1-2H3,(H,19,22).
What are the key properties of 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 346.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).