3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C16H17Cl2NO4 — CID 59584769

IUPAC3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)cc(Cl)cc1Cl)=C2O
InChIInChI=1S/C16H17Cl2NO4/c1-9-7-10(17)8-11(18)12(9)13-14(20)16(23-15(13)21)3-5-19(22-2)6-4-16/h7-8,20H,3-6H2,1-2H3
InChIKeyPTOYQLVGEBMDSC-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.52
Rot. Bonds2

About 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59584769) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID59584769
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Name3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)cc(Cl)cc1Cl)=C2O
InChIInChI=1S/C16H17Cl2NO4/c1-9-7-10(17)8-11(18)12(9)13-14(20)16(23-15(13)21)3-5-19(22-2)6-4-16/h7-8,20H,3-6H2,1-2H3
InChIKeyPTOYQLVGEBMDSC-UHFFFAOYSA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 59584769) is 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1c(C)cc(Cl)cc1Cl)=C2O.
What is the InChIKey of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is PTOYQLVGEBMDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c1-9-7-10(17)8-11(18)12(9)13-14(20)16(23-15(13)21)3-5-19(22-2)6-4-16/h7-8,20H,3-6H2,1-2H3.
What are the key properties of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 358.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59584769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).