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

C18H21NO6 — CID 659985

IUPAC3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C18H21NO6/c1-22-12-6-7-15(23-2)14(10-12)19-11-13-16(20)24-18(25-17(13)21)8-4-3-5-9-18/h6-7,10-11,19H,3-5,8-9H2,1-2H3
InChIKeyMAKGRHCGZCAMFA-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.76
Rot. Bonds4

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

3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 659985) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID659985
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C18H21NO6/c1-22-12-6-7-15(23-2)14(10-12)19-11-13-16(20)24-18(25-17(13)21)8-4-3-5-9-18/h6-7,10-11,19H,3-5,8-9H2,1-2H3
InChIKeyMAKGRHCGZCAMFA-UHFFFAOYSA-N
XLogP2.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 659985) is 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is COc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is MAKGRHCGZCAMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-22-12-6-7-15(23-2)14(10-12)19-11-13-16(20)24-18(25-17(13)21)8-4-3-5-9-18/h6-7,10-11,19H,3-5,8-9H2,1-2H3.
What are the key properties of 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 347.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 659985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).