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

C15H16ClNO5 — CID 168537516

IUPAC5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(Cl)cccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H16ClNO5/c1-4-20-12-10(16)6-5-7-11(12)17-8-9-13(18)21-15(2,3)22-14(9)19/h5-8,17H,4H2,1-3H3
InChIKeySOKJSZWZUZZFTE-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.87
Rot. Bonds4

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

5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537516) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537516
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(Cl)cccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H16ClNO5/c1-4-20-12-10(16)6-5-7-11(12)17-8-9-13(18)21-15(2,3)22-14(9)19/h5-8,17H,4H2,1-3H3
InChIKeySOKJSZWZUZZFTE-UHFFFAOYSA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.87
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-[[3-chloro-2-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541138
5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540964
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
(3-chloro-2-ethoxyphenyl)hydrazine
CID 130779145
5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537370
5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538926
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
N-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]butanamide
CID 168538298
[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid
CID 168538894

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537516) is 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1c(Cl)cccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SOKJSZWZUZZFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5/c1-4-20-12-10(16)6-5-7-11(12)17-8-9-13(18)21-15(2,3)22-14(9)19/h5-8,17H,4H2,1-3H3.
What are the key properties of 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 325.75 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).