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

C19H24BrNO3 — CID 54706411

IUPAC3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(Br)cc(C)c1C1=C(O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C19H24BrNO3/c1-4-12-10-13(20)9-11(2)15(12)16-17(22)19(21-18(16)23)7-5-14(24-3)6-8-19/h9-10,14,22H,4-8H2,1-3H3,(H,21,23)
InChIKeyUSODPTNRMBPVGB-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.05
Rot. Bonds3

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

3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 54706411) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID54706411
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCCc1cc(Br)cc(C)c1C1=C(O)C2(CCC(OC)CC2)NC1=O
InChIInChI=1S/C19H24BrNO3/c1-4-12-10-13(20)9-11(2)15(12)16-17(22)19(21-18(16)23)7-5-14(24-3)6-8-19/h9-10,14,22H,4-8H2,1-3H3,(H,21,23)
InChIKeyUSODPTNRMBPVGB-UHFFFAOYSA-N
XLogP4.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 54706411) is 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is CCc1cc(Br)cc(C)c1C1=C(O)C2(CCC(OC)CC2)NC1=O.
What is the InChIKey of 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is USODPTNRMBPVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-4-12-10-13(20)9-11(2)15(12)16-17(22)19(21-18(16)23)7-5-14(24-3)6-8-19/h9-10,14,22H,4-8H2,1-3H3,(H,21,23).
What are the key properties of 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 394.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54706411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).