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

C29H24BrNO6 — CID 108689931

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2OC)cc1
InChIInChI=1S/C29H24BrNO6/c1-35-20-10-7-17(8-11-20)13-14-31-26(21-5-3-4-6-23(21)36-2)25(28(33)29(31)34)27(32)24-16-18-15-19(30)9-12-22(18)37-24/h3-12,15-16,26,33H,13-14H2,1-2H3
InChIKeyPIWXLCLFVZEIMR-UHFFFAOYSA-N
MW562.42 g/mol
LogP6.03
Rot. Bonds8

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one (PubChem CID 108689931) has the molecular formula C29H24BrNO6 and a molecular weight of 562.42 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
PubChem CID108689931
Molecular FormulaC29H24BrNO6
Molecular Weight562.42 g/mol
Exact Mass561.08
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2OC)cc1
InChIInChI=1S/C29H24BrNO6/c1-35-20-10-7-17(8-11-20)13-14-31-26(21-5-3-4-6-23(21)36-2)25(28(33)29(31)34)27(32)24-16-18-15-19(30)9-12-22(18)37-24/h3-12,15-16,26,33H,13-14H2,1-2H3
InChIKeyPIWXLCLFVZEIMR-UHFFFAOYSA-N
XLogP6.03
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108579941
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108719190
4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108689909
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-propyl-2H-pyrrol-5-one
CID 108637554
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108614846
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-2-phenyl-2H-pyrrol-5-one
CID 108599258
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108645657
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)-2-(furan-2-yl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108608229
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)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720754

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one (CID 108689931) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2OC)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The InChIKey is PIWXLCLFVZEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO6/c1-35-20-10-7-17(8-11-20)13-14-31-26(21-5-3-4-6-23(21)36-2)25(28(33)29(31)34)27(32)24-16-18-15-19(30)9-12-22(18)37-24/h3-12,15-16,26,33H,13-14H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one has a molecular weight of 562.42 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108689931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).