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

C21H21NO5 — CID 168539588

IUPAC2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(COc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)cc1
InChIInChI=1S/C21H21NO5/c1-14-4-6-15(7-5-14)13-25-17-10-8-16(9-11-17)22-12-18-19(23)26-21(2,3)27-20(18)24/h4-12,22H,13H2,1-3H3
InChIKeyZMTHWVCENRCQCB-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.71
Rot. Bonds5

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

2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539588) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539588
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(COc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)cc1
InChIInChI=1S/C21H21NO5/c1-14-4-6-15(7-5-14)13-25-17-10-8-16(9-11-17)22-12-18-19(23)26-21(2,3)27-20(18)24/h4-12,22H,13H2,1-3H3
InChIKeyZMTHWVCENRCQCB-UHFFFAOYSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539769
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539585
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169
5-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538522
2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540428
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539117
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168539588) is 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(COc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)cc1.
What is the InChIKey of 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is ZMTHWVCENRCQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14-4-6-15(7-5-14)13-25-17-10-8-16(9-11-17)22-12-18-19(23)26-21(2,3)27-20(18)24/h4-12,22H,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 367.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-[(4-methylphenyl)methoxy]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).