3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one

C32H30BrNO4 — CID 108719625

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H30BrNO4/c1-18-6-7-19(2)22(14-18)17-34-28(20-8-10-23(11-9-20)32(3,4)5)27(30(36)31(34)37)29(35)26-16-21-15-24(33)12-13-25(21)38-26/h6-16,28,36H,17H2,1-5H3
InChIKeyUDCVTWHFLBXEGM-UHFFFAOYSA-N
MW572.50 g/mol
LogP7.89
Rot. Bonds5

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108719625) has the molecular formula C32H30BrNO4 and a molecular weight of 572.50 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID108719625
Molecular FormulaC32H30BrNO4
Molecular Weight572.50 g/mol
Exact Mass571.14
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H30BrNO4/c1-18-6-7-19(2)22(14-18)17-34-28(20-8-10-23(11-9-20)32(3,4)5)27(30(36)31(34)37)29(35)26-16-21-15-24(33)12-13-25(21)38-26/h6-16,28,36H,17H2,1-5H3
InChIKeyUDCVTWHFLBXEGM-UHFFFAOYSA-N
XLogP7.89
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108719190
2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108719602
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108707809
2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 5268621
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582448
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108698019
(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 1033522
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108717191
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108644090
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720754
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615907

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one (CID 108719625) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one is Cc1ccc(C)c(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is UDCVTWHFLBXEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrNO4/c1-18-6-7-19(2)22(14-18)17-34-28(20-8-10-23(11-9-20)32(3,4)5)27(30(36)31(34)37)29(35)26-16-21-15-24(33)12-13-25(21)38-26/h6-16,28,36H,17H2,1-5H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 572.50 g/mol, XLogP of 7.89, 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)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108719625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).