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

C30H26BrNO6 — CID 108707809

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
SMILESCC(C)(C)Oc1ccccc1CN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(O)cc1
InChIInChI=1S/C30H26BrNO6/c1-30(2,3)38-23-7-5-4-6-18(23)16-32-26(17-8-11-21(33)12-9-17)25(28(35)29(32)36)27(34)24-15-19-14-20(31)10-13-22(19)37-24/h4-15,26,33,35H,16H2,1-3H3
InChIKeySPRUBLJLFQSBPP-UHFFFAOYSA-N
MW576.44 g/mol
LogP6.86
Rot. Bonds6

About 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

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 (PubChem CID 108707809) has the molecular formula C30H26BrNO6 and a molecular weight of 576.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
PubChem CID108707809
Molecular FormulaC30H26BrNO6
Molecular Weight576.44 g/mol
Exact Mass575.09
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
SMILESCC(C)(C)Oc1ccccc1CN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(O)cc1
InChIInChI=1S/C30H26BrNO6/c1-30(2,3)38-23-7-5-4-6-18(23)16-32-26(17-8-11-21(33)12-9-17)25(28(35)29(32)36)27(34)24-15-19-14-20(31)10-13-22(19)37-24/h4-15,26,33,35H,16H2,1-3H3
InChIKeySPRUBLJLFQSBPP-UHFFFAOYSA-N
XLogP6.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108707764
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)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605543
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)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108579941
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-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576638
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108669180
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108719190
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Oc1ccccc1CN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is SPRUBLJLFQSBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO6/c1-30(2,3)38-23-7-5-4-6-18(23)16-32-26(17-8-11-21(33)12-9-17)25(28(35)29(32)36)27(34)24-15-19-14-20(31)10-13-22(19)37-24/h4-15,26,33,35H,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 576.44 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 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-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108707809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).