5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide

C20H16ClFN2O5 — CID 168540780

IUPAC5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)cc2C(=O)Nc2cccc(F)c2)C(=O)O1
InChIInChI=1S/C20H16ClFN2O5/c1-20(2)28-18(26)15(19(27)29-20)10-23-16-7-6-11(21)8-14(16)17(25)24-13-5-3-4-12(22)9-13/h3-10,23H,1-2H3,(H,24,25)
InChIKeyDSXPIEHTJPGNPY-UHFFFAOYSA-N
MW418.81 g/mol
LogP3.86
Rot. Bonds4

About 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide

5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide (PubChem CID 168540780) has the molecular formula C20H16ClFN2O5 and a molecular weight of 418.81 g/mol. Its IUPAC name is 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
PubChem CID168540780
Molecular FormulaC20H16ClFN2O5
Molecular Weight418.81 g/mol
Exact Mass418.07
IUPAC Name5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)cc2C(=O)Nc2cccc(F)c2)C(=O)O1
InChIInChI=1S/C20H16ClFN2O5/c1-20(2)28-18(26)15(19(27)29-20)10-23-16-7-6-11(21)8-14(16)17(25)24-13-5-3-4-12(22)9-13/h3-10,23H,1-2H3,(H,24,25)
InChIKeyDSXPIEHTJPGNPY-UHFFFAOYSA-N
XLogP3.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
5-chloro-N-(3-chlorophenyl)-2-hydrazinylbenzamide
CID 55052324
4,5-difluoro-N-(3-fluorophenyl)-2-methylbenzamide
CID 686471
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537935
5-chloro-2-hydrazinyl-N-(3-methylphenyl)benzamide
CID 62236027

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide?
The IUPAC name of 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide (CID 168540780) is 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide is CC1(C)OC(=O)C(=CNc2ccc(Cl)cc2C(=O)Nc2cccc(F)c2)C(=O)O1.
What is the InChIKey of 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide?
The InChIKey is DSXPIEHTJPGNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5/c1-20(2)28-18(26)15(19(27)29-20)10-23-16-7-6-11(21)8-14(16)17(25)24-13-5-3-4-12(22)9-13/h3-10,23H,1-2H3,(H,24,25).
What are the key properties of 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide?
5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide has a molecular weight of 418.81 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 168540780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).