propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

C31H26BrNO6 — CID 108713450

IUPACpropan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2ccc(C(=O)OC(C)C)cc2)c1
InChIInChI=1S/C31H26BrNO6/c1-17(2)38-31(37)20-9-7-19(8-10-20)16-33-27(21-6-4-5-18(3)13-21)26(29(35)30(33)36)28(34)25-15-22-14-23(32)11-12-24(22)39-25/h4-15,17,27,35H,16H2,1-3H3
InChIKeyOXDAFPQWNDIQMC-UHFFFAOYSA-N
MW588.45 g/mol
LogP6.85
Rot. Bonds7

About propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108713450) has the molecular formula C31H26BrNO6 and a molecular weight of 588.45 g/mol. Its IUPAC name is propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108713450
Molecular FormulaC31H26BrNO6
Molecular Weight588.45 g/mol
Exact Mass587.09
IUPAC Namepropan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2ccc(C(=O)OC(C)C)cc2)c1
InChIInChI=1S/C31H26BrNO6/c1-17(2)38-31(37)20-9-7-19(8-10-20)16-33-27(21-6-4-5-18(3)13-21)26(29(35)30(33)36)28(34)25-15-22-14-23(32)11-12-24(22)39-25/h4-15,17,27,35H,16H2,1-3H3
InChIKeyOXDAFPQWNDIQMC-UHFFFAOYSA-N
XLogP6.85
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108713448
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721624
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)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584359
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108669875
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584966
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721492
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)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108636461
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108698019

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (CID 108713450) is propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is Cc1cccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2ccc(C(=O)OC(C)C)cc2)c1.
What is the InChIKey of propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is OXDAFPQWNDIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrNO6/c1-17(2)38-31(37)20-9-7-19(8-10-20)16-33-27(21-6-4-5-18(3)13-21)26(29(35)30(33)36)28(34)25-15-22-14-23(32)11-12-24(22)39-25/h4-15,17,27,35H,16H2,1-3H3.
What are the key properties of propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 588.45 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108713450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).