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

C15H15ClFNO5 — CID 168540964

IUPAC5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(F)cc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C15H15ClFNO5/c1-4-21-12-10(16)5-8(6-11(12)17)18-7-9-13(19)22-15(2,3)23-14(9)20/h5-7,18H,4H2,1-3H3
InChIKeyORVVNFQBZZZHPS-UHFFFAOYSA-N
MW343.74 g/mol
LogP3.01
Rot. Bonds4

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

5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540964) has the molecular formula C15H15ClFNO5 and a molecular weight of 343.74 g/mol. Its IUPAC name is 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540964
Molecular FormulaC15H15ClFNO5
Molecular Weight343.74 g/mol
Exact Mass343.06
IUPAC Name5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(F)cc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C15H15ClFNO5/c1-4-21-12-10(16)5-8(6-11(12)17)18-7-9-13(19)22-15(2,3)23-14(9)20/h5-7,18H,4H2,1-3H3
InChIKeyORVVNFQBZZZHPS-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540964) is 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1c(F)cc(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ORVVNFQBZZZHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO5/c1-4-21-12-10(16)5-8(6-11(12)17)18-7-9-13(19)22-15(2,3)23-14(9)20/h5-7,18H,4H2,1-3H3.
What are the key properties of 5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 343.74 g/mol, XLogP of 3.01, 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-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).