3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one

C32H30BrNO5 — CID 108719190

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H30BrNO5/c1-32(2,3)22-9-7-20(8-10-22)28-27(29(35)26-18-21-17-23(33)11-14-25(21)39-26)30(36)31(37)34(28)16-15-19-5-12-24(38-4)13-6-19/h5-14,17-18,28,36H,15-16H2,1-4H3
InChIKeyBRODUNYUEFGDRQ-UHFFFAOYSA-N
MW588.50 g/mol
LogP7.32
Rot. Bonds7

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one (PubChem CID 108719190) has the molecular formula C32H30BrNO5 and a molecular weight of 588.50 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
PubChem CID108719190
Molecular FormulaC32H30BrNO5
Molecular Weight588.50 g/mol
Exact Mass587.13
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H30BrNO5/c1-32(2,3)22-9-7-20(8-10-22)28-27(29(35)26-18-21-17-23(33)11-14-25(21)39-26)30(36)31(37)34(28)16-15-19-5-12-24(38-4)13-6-19/h5-14,17-18,28,36H,15-16H2,1-4H3
InChIKeyBRODUNYUEFGDRQ-UHFFFAOYSA-N
XLogP7.32
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689931
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)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108698019
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108719625
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576638
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108705390
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682898
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108663929
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594790

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one (CID 108719190) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The InChIKey is BRODUNYUEFGDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrNO5/c1-32(2,3)22-9-7-20(8-10-22)28-27(29(35)26-18-21-17-23(33)11-14-25(21)39-26)30(36)31(37)34(28)16-15-19-5-12-24(38-4)13-6-19/h5-14,17-18,28,36H,15-16H2,1-4H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one has a molecular weight of 588.50 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108719190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).