3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C26H27BrN2O4 — CID 108643836

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)c1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C26H27BrN2O4/c1-15(2)16-5-7-17(8-6-16)23-22(25(31)26(32)29(23)12-11-28(3)4)24(30)21-14-18-13-19(27)9-10-20(18)33-21/h5-10,13-15,23,31H,11-12H2,1-4H3
InChIKeyOAQPBGPTLRSYOB-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.46
Rot. Bonds7

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108643836) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108643836
Molecular FormulaC26H27BrN2O4
Molecular Weight511.42 g/mol
Exact Mass510.12
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)c1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C26H27BrN2O4/c1-15(2)16-5-7-17(8-6-16)23-22(25(31)26(32)29(23)12-11-28(3)4)24(30)21-14-18-13-19(27)9-10-20(18)33-21/h5-10,13-15,23,31H,11-12H2,1-4H3
InChIKeyOAQPBGPTLRSYOB-UHFFFAOYSA-N
XLogP5.46
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595435
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615907
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3949878
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108618224
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4865786
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593050
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643768
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3319401
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594790
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660810
4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 5268620

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108643836) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)c1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is OAQPBGPTLRSYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-15(2)16-5-7-17(8-6-16)23-22(25(31)26(32)29(23)12-11-28(3)4)24(30)21-14-18-13-19(27)9-10-20(18)33-21/h5-10,13-15,23,31H,11-12H2,1-4H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 511.42 g/mol, XLogP of 5.46, 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)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108643836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).