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

C27H21BrN2O4 — CID 108593050

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCC(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccncc2)cc1
InChIInChI=1S/C27H21BrN2O4/c1-15(2)16-3-6-20(7-4-16)30-24(17-9-11-29-12-10-17)23(26(32)27(30)33)25(31)22-14-18-13-19(28)5-8-21(18)34-22/h3-15,24,32H,1-2H3
InChIKeyUPVPMJDSRNQZAH-UHFFFAOYSA-N
MW517.38 g/mol
LogP6.50
Rot. Bonds5

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108593050) has the molecular formula C27H21BrN2O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
PubChem CID108593050
Molecular FormulaC27H21BrN2O4
Molecular Weight517.38 g/mol
Exact Mass516.07
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCC(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccncc2)cc1
InChIInChI=1S/C27H21BrN2O4/c1-15(2)16-3-6-20(7-4-16)30-24(17-9-11-29-12-10-17)23(26(32)27(30)33)25(31)22-14-18-13-19(28)5-8-21(18)34-22/h3-15,24,32H,1-2H3
InChIKeyUPVPMJDSRNQZAH-UHFFFAOYSA-N
XLogP6.50
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591048
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)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108644090
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628999
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)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635063
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589136
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643836

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108593050) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one is CC(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccncc2)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The InChIKey is UPVPMJDSRNQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O4/c1-15(2)16-3-6-20(7-4-16)30-24(17-9-11-29-12-10-17)23(26(32)27(30)33)25(31)22-14-18-13-19(28)5-8-21(18)34-22/h3-15,24,32H,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 517.38 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).