3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

C20H26BrNO3 — CID 58989234

IUPAC3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(Br)cc(CC)c1C1=C(O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C20H26BrNO3/c1-4-12-10-14(21)11-13(5-2)16(12)17-18(23)20(22-19(17)24)8-6-15(25-3)7-9-20/h10-11,15,23H,4-9H2,1-3H3,(H,22,24)
InChIKeyFQNPVLGASNVGMF-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.30
Rot. Bonds4

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

3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 58989234) has the molecular formula C20H26BrNO3 and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID58989234
Molecular FormulaC20H26BrNO3
Molecular Weight408.34 g/mol
Exact Mass407.11
IUPAC Name3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(Br)cc(CC)c1C1=C(O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C20H26BrNO3/c1-4-12-10-14(21)11-13(5-2)16(12)17-18(23)20(22-19(17)24)8-6-15(25-3)7-9-20/h10-11,15,23H,4-9H2,1-3H3,(H,22,24)
InChIKeyFQNPVLGASNVGMF-UHFFFAOYSA-N
XLogP4.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 58989234) is 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is CCc1cc(Br)cc(CC)c1C1=C(O)C2(CCC(OC)CC2)NC1=O.
What is the InChIKey of 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is FQNPVLGASNVGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO3/c1-4-12-10-14(21)11-13(5-2)16(12)17-18(23)20(22-19(17)24)8-6-15(25-3)7-9-20/h10-11,15,23H,4-9H2,1-3H3,(H,22,24).
What are the key properties of 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 408.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-diethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58989234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).