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

C18H21NO5 — CID 757278

IUPAC3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCCOc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C18H21NO5/c1-2-22-15-9-5-4-8-14(15)19-12-13-16(20)23-18(24-17(13)21)10-6-3-7-11-18/h4-5,8-9,12,19H,2-3,6-7,10-11H2,1H3
InChIKeyLDWVTPOCJYAZRN-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.14
Rot. Bonds4

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

3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 757278) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID757278
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCCOc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C18H21NO5/c1-2-22-15-9-5-4-8-14(15)19-12-13-16(20)23-18(24-17(13)21)10-6-3-7-11-18/h4-5,8-9,12,19H,2-3,6-7,10-11H2,1H3
InChIKeyLDWVTPOCJYAZRN-UHFFFAOYSA-N
XLogP3.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.14
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-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 757278) is 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is CCOc1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is LDWVTPOCJYAZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-22-15-9-5-4-8-14(15)19-12-13-16(20)23-18(24-17(13)21)10-6-3-7-11-18/h4-5,8-9,12,19H,2-3,6-7,10-11H2,1H3.
What are the key properties of 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 331.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 757278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).