3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one

C31H21BrN2O5 — CID 108723155

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1ccccn1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C31H21BrN2O5/c32-21-9-14-25-20(16-21)17-26(39-25)29(35)27-28(24-8-4-5-15-33-24)34(31(37)30(27)36)22-10-12-23(13-11-22)38-18-19-6-2-1-3-7-19/h1-17,28,36H,18H2
InChIKeyCEZWSIUEKSCQPN-UHFFFAOYSA-N
MW581.42 g/mol
LogP6.95
Rot. Bonds7

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108723155) has the molecular formula C31H21BrN2O5 and a molecular weight of 581.42 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
PubChem CID108723155
Molecular FormulaC31H21BrN2O5
Molecular Weight581.42 g/mol
Exact Mass580.06
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1ccccn1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C31H21BrN2O5/c32-21-9-14-25-20(16-21)17-26(39-25)29(35)27-28(24-8-4-5-15-33-24)34(31(37)30(27)36)22-10-12-23(13-11-22)38-18-19-6-2-1-3-7-19/h1-17,28,36H,18H2
InChIKeyCEZWSIUEKSCQPN-UHFFFAOYSA-N
XLogP6.95
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589747
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625701
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589226
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625961
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626135
4-hydroxy-1-(4-phenylmethoxyphenyl)-3-propanoyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723134
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108599174
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-(2-methylphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108651020
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597798
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589136

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108723155) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2ccc(OCc3ccccc3)cc2)C1c1ccccn1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The InChIKey is CEZWSIUEKSCQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN2O5/c32-21-9-14-25-20(16-21)17-26(39-25)29(35)27-28(24-8-4-5-15-33-24)34(31(37)30(27)36)22-10-12-23(13-11-22)38-18-19-6-2-1-3-7-19/h1-17,28,36H,18H2.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 581.42 g/mol, XLogP of 6.95, 7 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-1-(4-phenylmethoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108723155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).