1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile

C25H28N2O4 — CID 19118788

IUPAC1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2oc3cc(C)cc(C)c3c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C25H28N2O4/c1-6-7-8-9-10-27-24(29)18(13-26)16(4)21(25(27)30)22(28)23-17(5)20-15(3)11-14(2)12-19(20)31-23/h11-12,30H,6-10H2,1-5H3
InChIKeyKVMWHCMLGLELTQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.22
Rot. Bonds7

About 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19118788) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19118788
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2oc3cc(C)cc(C)c3c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C25H28N2O4/c1-6-7-8-9-10-27-24(29)18(13-26)16(4)21(25(27)30)22(28)23-17(5)20-15(3)11-14(2)12-19(20)31-23/h11-12,30H,6-10H2,1-5H3
InChIKeyKVMWHCMLGLELTQ-UHFFFAOYSA-N
XLogP5.22
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile (CID 19118788) is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)c2oc3cc(C)cc(C)c3c2C)c(C)c(C#N)c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is KVMWHCMLGLELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-6-7-8-9-10-27-24(29)18(13-26)16(4)21(25(27)30)22(28)23-17(5)20-15(3)11-14(2)12-19(20)31-23/h11-12,30H,6-10H2,1-5H3.
What are the key properties of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19118788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).