3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

C22H30ClNO4 — CID 58795512

IUPAC3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(Cl)cc(OCC(C)C)c1C1=C(O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C22H30ClNO4/c1-5-14-10-15(23)11-17(28-12-13(2)3)18(14)19-20(25)22(24-21(19)26)8-6-16(27-4)7-9-22/h10-11,13,16,25H,5-9,12H2,1-4H3,(H,24,26)
InChIKeyBRCCXWVCRCAPBC-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.66
Rot. Bonds6

About 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58795512) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58795512
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Name3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(Cl)cc(OCC(C)C)c1C1=C(O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C22H30ClNO4/c1-5-14-10-15(23)11-17(28-12-13(2)3)18(14)19-20(25)22(24-21(19)26)8-6-16(27-4)7-9-22/h10-11,13,16,25H,5-9,12H2,1-4H3,(H,24,26)
InChIKeyBRCCXWVCRCAPBC-UHFFFAOYSA-N
XLogP4.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 58795512) is 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is CCc1cc(Cl)cc(OCC(C)C)c1C1=C(O)C2(CCC(OC)CC2)NC1=O.
What is the InChIKey of 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is BRCCXWVCRCAPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO4/c1-5-14-10-15(23)11-17(28-12-13(2)3)18(14)19-20(25)22(24-21(19)26)8-6-16(27-4)7-9-22/h10-11,13,16,25H,5-9,12H2,1-4H3,(H,24,26).
What are the key properties of 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 407.94 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-ethyl-6-(2-methylpropoxy)phenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58795512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).