3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

C18H19BrF3NO3 — CID 90413776

IUPAC3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(Br)ccc1C)=C2O
InChIInChI=1S/C18H19BrF3NO3/c1-10-3-4-11(19)9-12(10)13-14(24)16(23-15(13)25)5-7-17(26-2,8-6-16)18(20,21)22/h3-4,9,24H,5-8H2,1-2H3,(H,23,25)
InChIKeyDNIAMKSAFABZOO-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.42
Rot. Bonds2

About 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 90413776) has the molecular formula C18H19BrF3NO3 and a molecular weight of 434.25 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID90413776
Molecular FormulaC18H19BrF3NO3
Molecular Weight434.25 g/mol
Exact Mass433.05
IUPAC Name3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(Br)ccc1C)=C2O
InChIInChI=1S/C18H19BrF3NO3/c1-10-3-4-11(19)9-12(10)13-14(24)16(23-15(13)25)5-7-17(26-2,8-6-16)18(20,21)22/h3-4,9,24H,5-8H2,1-2H3,(H,23,25)
InChIKeyDNIAMKSAFABZOO-UHFFFAOYSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 90413776) is 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is COC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(Br)ccc1C)=C2O.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is DNIAMKSAFABZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3NO3/c1-10-3-4-11(19)9-12(10)13-14(24)16(23-15(13)25)5-7-17(26-2,8-6-16)18(20,21)22/h3-4,9,24H,5-8H2,1-2H3,(H,23,25).
What are the key properties of 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 434.25 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 90413776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).