5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C23H23ClN2O5 — CID 19117444

IUPAC5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C23H23ClN2O5/c1-12(2)30-9-5-8-26-22(28)17(11-25)13(3)19(23(26)29)20(27)21-14(4)16-10-15(24)6-7-18(16)31-21/h6-7,10,12,29H,5,8-9H2,1-4H3
InChIKeyPLPKHSOHMRRFJE-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.49
Rot. Bonds7

About 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117444) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19117444
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C23H23ClN2O5/c1-12(2)30-9-5-8-26-22(28)17(11-25)13(3)19(23(26)29)20(27)21-14(4)16-10-15(24)6-7-18(16)31-21/h6-7,10,12,29H,5,8-9H2,1-4H3
InChIKeyPLPKHSOHMRRFJE-UHFFFAOYSA-N
XLogP4.49
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117444) is 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c(O)n(CCCOC(C)C)c(=O)c1C#N.
What is the InChIKey of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is PLPKHSOHMRRFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-12(2)30-9-5-8-26-22(28)17(11-25)13(3)19(23(26)29)20(27)21-14(4)16-10-15(24)6-7-18(16)31-21/h6-7,10,12,29H,5,8-9H2,1-4H3.
What are the key properties of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 442.90 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).