3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C17H19NO5 — CID 757277

IUPAC3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C17H19NO5/c1-21-13-7-5-6-12(10-13)18-11-14-15(19)22-17(23-16(14)20)8-3-2-4-9-17/h5-7,10-11,18H,2-4,8-9H2,1H3
InChIKeyVUUDYTQTJJHYFZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.75
Rot. Bonds3

About 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 757277) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID757277
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C17H19NO5/c1-21-13-7-5-6-12(10-13)18-11-14-15(19)22-17(23-16(14)20)8-3-2-4-9-17/h5-7,10-11,18H,2-4,8-9H2,1H3
InChIKeyVUUDYTQTJJHYFZ-UHFFFAOYSA-N
XLogP2.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.75
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 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 757277) is 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is COc1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1.
What is the InChIKey of 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is VUUDYTQTJJHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-13-7-5-6-12(10-13)18-11-14-15(19)22-17(23-16(14)20)8-3-2-4-9-17/h5-7,10-11,18H,2-4,8-9H2,1H3.
What are the key properties of 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 317.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 757277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).