3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one

C23H20BrNO4 — CID 108620138

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(C)c1
InChIInChI=1S/C23H20BrNO4/c1-3-9-25-20(14-6-4-5-13(2)10-14)19(22(27)23(25)28)21(26)18-12-15-11-16(24)7-8-17(15)29-18/h4-8,10-12,20,27H,3,9H2,1-2H3
InChIKeySKHNOPIBIBAUBB-UHFFFAOYSA-N
MW454.32 g/mol
LogP5.49
Rot. Bonds5

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108620138) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
PubChem CID108620138
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(C)c1
InChIInChI=1S/C23H20BrNO4/c1-3-9-25-20(14-6-4-5-13(2)10-14)19(22(27)23(25)28)21(26)18-12-15-11-16(24)7-8-17(15)29-18/h4-8,10-12,20,27H,3,9H2,1-2H3
InChIKeySKHNOPIBIBAUBB-UHFFFAOYSA-N
XLogP5.49
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-propyl-2H-pyrrol-5-one
CID 108637554
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615907
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108618224
2-(3-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864246
propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108713450
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584359
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108636461
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108611967
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635063
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108669875
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108703476
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one (CID 108620138) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(C)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one?
The InChIKey is SKHNOPIBIBAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-3-9-25-20(14-6-4-5-13(2)10-14)19(22(27)23(25)28)21(26)18-12-15-11-16(24)7-8-17(15)29-18/h4-8,10-12,20,27H,3,9H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 454.32 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108620138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).