5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H21NO6 — CID 168539117

IUPAC5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCC(C)Oc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C17H21NO6/c1-11(10-21-4)22-13-7-5-12(6-8-13)18-9-14-15(19)23-17(2,3)24-16(14)20/h5-9,11,18H,10H2,1-4H3
InChIKeyCLGXUMHBFKOMFC-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.23
Rot. Bonds6

About 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539117) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539117
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCC(C)Oc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C17H21NO6/c1-11(10-21-4)22-13-7-5-12(6-8-13)18-9-14-15(19)23-17(2,3)24-16(14)20/h5-9,11,18H,10H2,1-4H3
InChIKeyCLGXUMHBFKOMFC-UHFFFAOYSA-N
XLogP2.23
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
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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Related Compounds

2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539588
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168538130
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 168538831
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003
2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539788
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539117) is 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COCC(C)Oc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CLGXUMHBFKOMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11(10-21-4)22-13-7-5-12(6-8-13)18-9-14-15(19)23-17(2,3)24-16(14)20/h5-9,11,18H,10H2,1-4H3.
What are the key properties of 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 335.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).