3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one

C25H25ClN2O6 — CID 108628231

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCCOC(C)C)C3c3ccccn3)oc12
InChIInChI=1S/C25H25ClN2O6/c1-14(2)33-10-6-9-28-21(17-7-4-5-8-27-17)20(23(30)25(28)31)22(29)18-12-15-11-16(26)13-19(32-3)24(15)34-18/h4-5,7-8,11-14,21,30H,6,9-10H2,1-3H3
InChIKeyJGOVRKLXOJOGOB-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.88
Rot. Bonds9

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108628231) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
PubChem CID108628231
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCCOC(C)C)C3c3ccccn3)oc12
InChIInChI=1S/C25H25ClN2O6/c1-14(2)33-10-6-9-28-21(17-7-4-5-8-27-17)20(23(30)25(28)31)22(29)18-12-15-11-16(26)13-19(32-3)24(15)34-18/h4-5,7-8,11-14,21,30H,6,9-10H2,1-3H3
InChIKeyJGOVRKLXOJOGOB-UHFFFAOYSA-N
XLogP4.88
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627686
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625787
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627903
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108628077
3-(furan-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108628215
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662800
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108650497
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643695
(2R)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 1288862
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108647906
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624422

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108628231) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCCOC(C)C)C3c3ccccn3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The InChIKey is JGOVRKLXOJOGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-14(2)33-10-6-9-28-21(17-7-4-5-8-27-17)20(23(30)25(28)31)22(29)18-12-15-11-16(26)13-19(32-3)24(15)34-18/h4-5,7-8,11-14,21,30H,6,9-10H2,1-3H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 484.94 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108628231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).