3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

C25H16ClFN2O4 — CID 108643001

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(F)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H16ClFN2O4/c26-17-3-6-19-16(11-17)12-20(33-19)23(30)21-22(15-1-4-18(27)5-2-15)29(25(32)24(21)31)13-14-7-9-28-10-8-14/h1-12,22,31H,13H2
InChIKeyVOZPNCTXUXPHDG-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.40
Rot. Bonds5

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108643001) has the molecular formula C25H16ClFN2O4 and a molecular weight of 462.86 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID108643001
Molecular FormulaC25H16ClFN2O4
Molecular Weight462.86 g/mol
Exact Mass462.08
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(F)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C25H16ClFN2O4/c26-17-3-6-19-16(11-17)12-20(33-19)23(30)21-22(15-1-4-18(27)5-2-15)29(25(32)24(21)31)13-14-7-9-28-10-8-14/h1-12,22,31H,13H2
InChIKeyVOZPNCTXUXPHDG-UHFFFAOYSA-N
XLogP5.40
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594352
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108648065
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108600351
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108695012
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108578328
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632306
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108645496
methyl 4-[[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697333
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108690757
3-(1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594310

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108643001) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(F)cc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is VOZPNCTXUXPHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O4/c26-17-3-6-19-16(11-17)12-20(33-19)23(30)21-22(15-1-4-18(27)5-2-15)29(25(32)24(21)31)13-14-7-9-28-10-8-14/h1-12,22,31H,13H2.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 462.86 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108643001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).