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

C20H25NO4 — CID 765983

IUPAC3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1
InChIInChI=1S/C20H25NO4/c1-3-21(4-2)16-10-8-15(9-11-16)14-17-18(22)24-20(25-19(17)23)12-6-5-7-13-20/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeySDRGXGJEFVLPAM-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.68
Rot. Bonds4

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

3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 765983) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID765983
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1
InChIInChI=1S/C20H25NO4/c1-3-21(4-2)16-10-8-15(9-11-16)14-17-18(22)24-20(25-19(17)23)12-6-5-7-13-20/h8-11,14H,3-7,12-13H2,1-2H3
InChIKeySDRGXGJEFVLPAM-UHFFFAOYSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 765983) is 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is CCN(CC)c1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is SDRGXGJEFVLPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-21(4-2)16-10-8-15(9-11-16)14-17-18(22)24-20(25-19(17)23)12-6-5-7-13-20/h8-11,14H,3-7,12-13H2,1-2H3.
What are the key properties of 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 343.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 765983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).