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

C24H23ClN2O5 — CID 108631712

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccnc1
InChIInChI=1S/C24H23ClN2O5/c1-14(2)31-10-4-9-27-21(15-5-3-8-26-13-15)20(23(29)24(27)30)22(28)19-12-16-11-17(25)6-7-18(16)32-19/h3,5-8,11-14,21,29H,4,9-10H2,1-2H3
InChIKeyREKUPRBYTKPRAN-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.87
Rot. Bonds8

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108631712) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108631712
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccnc1
InChIInChI=1S/C24H23ClN2O5/c1-14(2)31-10-4-9-27-21(15-5-3-8-26-13-15)20(23(29)24(27)30)22(28)19-12-16-11-17(25)6-7-18(16)32-19/h3,5-8,11-14,21,29H,4,9-10H2,1-2H3
InChIKeyREKUPRBYTKPRAN-UHFFFAOYSA-N
XLogP4.87
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643768
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591048
4-hydroxy-3-(2-methylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631693
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592004
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108600351
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 5156087
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-phenyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629775
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5-chloro-2-methylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591483
3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6996507
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-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108646968
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108631712) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one is CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1cccnc1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is REKUPRBYTKPRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-14(2)31-10-4-9-27-21(15-5-3-8-26-13-15)20(23(29)24(27)30)22(28)19-12-16-11-17(25)6-7-18(16)32-19/h3,5-8,11-14,21,29H,4,9-10H2,1-2H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 454.91 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108631712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).