2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one

C29H24BrNO7 — CID 4730207

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C29H24BrNO7/c1-36-20-10-6-9-17-14-22(38-28(17)20)26(33)23-24(18-13-19(30)25(32)21(15-18)37-2)31(29(35)27(23)34)12-11-16-7-4-3-5-8-16/h3-10,13-15,24,32,34H,11-12H2,1-2H3
InChIKeyIAQVRBQYRJNEIL-UHFFFAOYSA-N
MW578.42 g/mol
LogP5.74
Rot. Bonds8

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 4730207) has the molecular formula C29H24BrNO7 and a molecular weight of 578.42 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
PubChem CID4730207
Molecular FormulaC29H24BrNO7
Molecular Weight578.42 g/mol
Exact Mass577.07
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C29H24BrNO7/c1-36-20-10-6-9-17-14-22(38-28(17)20)26(33)23-24(18-13-19(30)25(32)21(15-18)37-2)31(29(35)27(23)34)12-11-16-7-4-3-5-8-16/h3-10,13-15,24,32,34H,11-12H2,1-2H3
InChIKeyIAQVRBQYRJNEIL-UHFFFAOYSA-N
XLogP5.74
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4730179
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866205
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-2-phenyl-2H-pyrrol-5-one
CID 108599258
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4730197
methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
CID 4730210
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4730200
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 1289058
1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4861955
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
3-(1-benzofuran-2-carbonyl)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 5187315
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 2949573
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 4730207) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
The InChIKey is IAQVRBQYRJNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO7/c1-36-20-10-6-9-17-14-22(38-28(17)20)26(33)23-24(18-13-19(30)25(32)21(15-18)37-2)31(29(35)27(23)34)12-11-16-7-4-3-5-8-16/h3-10,13-15,24,32,34H,11-12H2,1-2H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 578.42 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4730207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).