3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one

C26H18ClFN2O4 — CID 108594352

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccncc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H18ClFN2O4/c27-18-3-6-20-17(13-18)14-21(34-20)24(31)22-23(16-7-10-29-11-8-16)30(26(33)25(22)32)12-9-15-1-4-19(28)5-2-15/h1-8,10-11,13-14,23,32H,9,12H2
InChIKeyMZHXKYHPBRIVFB-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.44
Rot. Bonds6

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108594352) has the molecular formula C26H18ClFN2O4 and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
PubChem CID108594352
Molecular FormulaC26H18ClFN2O4
Molecular Weight476.89 g/mol
Exact Mass476.09
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccncc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H18ClFN2O4/c27-18-3-6-20-17(13-18)14-21(34-20)24(31)22-23(16-7-10-29-11-8-16)30(26(33)25(22)32)12-9-15-1-4-19(28)5-2-15/h1-8,10-11,13-14,23,32H,9,12H2
InChIKeyMZHXKYHPBRIVFB-UHFFFAOYSA-N
XLogP5.44
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108643001
3-(1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594310
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108690757
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609795
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108695686
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632306
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583
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)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108616236
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108703386

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108594352) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccncc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The InChIKey is MZHXKYHPBRIVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN2O4/c27-18-3-6-20-17(13-18)14-21(34-20)24(31)22-23(16-7-10-29-11-8-16)30(26(33)25(22)32)12-9-15-1-4-19(28)5-2-15/h1-8,10-11,13-14,23,32H,9,12H2.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 476.89 g/mol, XLogP of 5.44, 6 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)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108594352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).