3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

C17H20ClNO3 — CID 58226458

IUPAC3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOc1cc(Cl)cc(C)c1C1=C(O)C2(CCCCC2)NC1=O
InChIInChI=1S/C17H20ClNO3/c1-10-8-11(18)9-12(22-2)13(10)14-15(20)17(19-16(14)21)6-4-3-5-7-17/h8-9,20H,3-7H2,1-2H3,(H,19,21)
InChIKeyVNFRWCLKLJGZNH-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.76
Rot. Bonds2

About 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one

3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58226458) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58226458
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOc1cc(Cl)cc(C)c1C1=C(O)C2(CCCCC2)NC1=O
InChIInChI=1S/C17H20ClNO3/c1-10-8-11(18)9-12(22-2)13(10)14-15(20)17(19-16(14)21)6-4-3-5-7-17/h8-9,20H,3-7H2,1-2H3,(H,19,21)
InChIKeyVNFRWCLKLJGZNH-UHFFFAOYSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one (CID 58226458) is 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is COc1cc(Cl)cc(C)c1C1=C(O)C2(CCCCC2)NC1=O.
What is the InChIKey of 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is VNFRWCLKLJGZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-10-8-11(18)9-12(22-2)13(10)14-15(20)17(19-16(14)21)6-4-3-5-7-17/h8-9,20H,3-7H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 321.80 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-6-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58226458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).