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

C23H21ClN2O6 — CID 108627686

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccccn1
InChIInChI=1S/C23H21ClN2O6/c1-30-9-5-8-26-19(15-6-3-4-7-25-15)18(21(28)23(26)29)20(27)16-11-13-10-14(24)12-17(31-2)22(13)32-16/h3-4,6-7,10-12,19,28H,5,8-9H2,1-2H3
InChIKeyTUZMYBGMZYJOBL-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.10
Rot. Bonds8

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108627686) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
PubChem CID108627686
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccccn1
InChIInChI=1S/C23H21ClN2O6/c1-30-9-5-8-26-19(15-6-3-4-7-25-15)18(21(28)23(26)29)20(27)16-11-13-10-14(24)12-17(31-2)22(13)32-16/h3-4,6-7,10-12,19,28H,5,8-9H2,1-2H3
InChIKeyTUZMYBGMZYJOBL-UHFFFAOYSA-N
XLogP4.10
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.10
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-propan-2-yloxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108628231
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625787
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-1-(2-methoxyethyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108650497
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-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866268
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-methoxypropyl)-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-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108627686) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccccn1.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
The InChIKey is TUZMYBGMZYJOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c1-30-9-5-8-26-19(15-6-3-4-7-25-15)18(21(28)23(26)29)20(27)16-11-13-10-14(24)12-17(31-2)22(13)32-16/h3-4,6-7,10-12,19,28H,5,8-9H2,1-2H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 456.88 g/mol, XLogP of 4.10, 8 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-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108627686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).