3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

C19H23Cl2NO5 — CID 139859685

IUPAC3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(O)C12CCC(OC)CC2
InChIInChI=1S/C19H23Cl2NO5/c1-3-26-11-27-22-18(24)16(14-5-4-12(20)10-15(14)21)17(23)19(22)8-6-13(25-2)7-9-19/h4-5,10,13,23H,3,6-9,11H2,1-2H3
InChIKeyDGNUJBVNVDMUDL-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.36
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 139859685) has the molecular formula C19H23Cl2NO5 and a molecular weight of 416.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID139859685
Molecular FormulaC19H23Cl2NO5
Molecular Weight416.30 g/mol
Exact Mass415.10
IUPAC Name3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(O)C12CCC(OC)CC2
InChIInChI=1S/C19H23Cl2NO5/c1-3-26-11-27-22-18(24)16(14-5-4-12(20)10-15(14)21)17(23)19(22)8-6-13(25-2)7-9-19/h4-5,10,13,23H,3,6-9,11H2,1-2H3
InChIKeyDGNUJBVNVDMUDL-UHFFFAOYSA-N
XLogP4.36
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 139859685) is 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is CCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(O)C12CCC(OC)CC2.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is DGNUJBVNVDMUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO5/c1-3-26-11-27-22-18(24)16(14-5-4-12(20)10-15(14)21)17(23)19(22)8-6-13(25-2)7-9-19/h4-5,10,13,23H,3,6-9,11H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 416.30 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 139859685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).