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

C14H12ClF2NO5 — CID 168539552

IUPAC5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OC(F)F)c(Cl)c2)C(=O)O1
InChIInChI=1S/C14H12ClF2NO5/c1-14(2)22-11(19)8(12(20)23-14)6-18-7-3-4-10(9(15)5-7)21-13(16)17/h3-6,13,18H,1-2H3
InChIKeyLGDOCEXYBDCVMN-UHFFFAOYSA-N
MW347.70 g/mol
LogP3.07
Rot. Bonds4

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

5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539552) has the molecular formula C14H12ClF2NO5 and a molecular weight of 347.70 g/mol. Its IUPAC name is 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539552
Molecular FormulaC14H12ClF2NO5
Molecular Weight347.70 g/mol
Exact Mass347.04
IUPAC Name5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(OC(F)F)c(Cl)c2)C(=O)O1
InChIInChI=1S/C14H12ClF2NO5/c1-14(2)22-11(19)8(12(20)23-14)6-18-7-3-4-10(9(15)5-7)21-13(16)17/h3-6,13,18H,1-2H3
InChIKeyLGDOCEXYBDCVMN-UHFFFAOYSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.70
LogP ≤ 53.07
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-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539027
5-[(3-chloro-4-cyclopentyloxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539123
5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538510
5-[[3-chloro-2-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541138
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539310
5-[[3-fluoro-4-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537955
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537763
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539585
5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538677
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
CID 164910229

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539552) is 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(OC(F)F)c(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LGDOCEXYBDCVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO5/c1-14(2)22-11(19)8(12(20)23-14)6-18-7-3-4-10(9(15)5-7)21-13(16)17/h3-6,13,18H,1-2H3.
What are the key properties of 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 347.70 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).