3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate

C16H17ClNO4- — CID 59030251

IUPAC3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate
SMILESCOc1cc(C)cc(Cl)c1C1=C([O-])C2(CCOCC2)NC1=O
InChIInChI=1S/C16H18ClNO4/c1-9-7-10(17)12(11(8-9)21-2)13-14(19)16(18-15(13)20)3-5-22-6-4-16/h7-8,19H,3-6H2,1-2H3,(H,18,20)/p-1
InChIKeyQSLYYVFENJAXMA-UHFFFAOYSA-M
MW322.77 g/mol
LogP1.41
Rot. Bonds2

About 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate

3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate (PubChem CID 59030251) has the molecular formula C16H17ClNO4- and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate.

Molecular Properties

Compound Name3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate
PubChem CID59030251
Molecular FormulaC16H17ClNO4-
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate
SMILESCOc1cc(C)cc(Cl)c1C1=C([O-])C2(CCOCC2)NC1=O
InChIInChI=1S/C16H18ClNO4/c1-9-7-10(17)12(11(8-9)21-2)13-14(19)16(18-15(13)20)3-5-22-6-4-16/h7-8,19H,3-6H2,1-2H3,(H,18,20)/p-1
InChIKeyQSLYYVFENJAXMA-UHFFFAOYSA-M
XLogP1.41
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate?
The IUPAC name of 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate (CID 59030251) is 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate.
What is the SMILES notation for 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate?
The canonical SMILES for 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate is COc1cc(C)cc(Cl)c1C1=C([O-])C2(CCOCC2)NC1=O.
What is the InChIKey of 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate?
The InChIKey is QSLYYVFENJAXMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClNO4/c1-9-7-10(17)12(11(8-9)21-2)13-14(19)16(18-15(13)20)3-5-22-6-4-16/h7-8,19H,3-6H2,1-2H3,(H,18,20)/p-1.
What are the key properties of 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate?
3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate has a molecular weight of 322.77 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-olate is sourced from PubChem (CID 59030251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).