3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate

C19H23ClFN2O5- — CID 58428073

IUPAC3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate
SMILESCOCCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C([O-])C12CCN(OC)CC2
InChIInChI=1S/C19H24ClFN2O5/c1-12-4-5-13(20)14(16(12)21)15-17(24)19(6-8-22(27-3)9-7-19)23(18(15)25)28-11-10-26-2/h4-5,24H,6-11H2,1-3H3/p-1
InChIKeyQJXQUTXMDWWCEH-UHFFFAOYSA-M
MW413.85 g/mol
LogP1.68
Rot. Bonds6

About 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate

3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate (PubChem CID 58428073) has the molecular formula C19H23ClFN2O5- and a molecular weight of 413.85 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate
PubChem CID58428073
Molecular FormulaC19H23ClFN2O5-
Molecular Weight413.85 g/mol
Exact Mass413.13
IUPAC Name3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate
SMILESCOCCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C([O-])C12CCN(OC)CC2
InChIInChI=1S/C19H24ClFN2O5/c1-12-4-5-13(20)14(16(12)21)15-17(24)19(6-8-22(27-3)9-7-19)23(18(15)25)28-11-10-26-2/h4-5,24H,6-11H2,1-3H3/p-1
InChIKeyQJXQUTXMDWWCEH-UHFFFAOYSA-M
XLogP1.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate (CID 58428073) is 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate.
What is the SMILES notation for 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate is COCCON1C(=O)C(c2c(Cl)ccc(C)c2F)=C([O-])C12CCN(OC)CC2.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate?
The InChIKey is QJXQUTXMDWWCEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24ClFN2O5/c1-12-4-5-13(20)14(16(12)21)15-17(24)19(6-8-22(27-3)9-7-19)23(18(15)25)28-11-10-26-2/h4-5,24H,6-11H2,1-3H3/p-1.
What are the key properties of 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate?
3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate has a molecular weight of 413.85 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-olate is sourced from PubChem (CID 58428073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).