2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile

C23H18N2O2 — CID 7996574

IUPAC2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3oc4ccccc4c(=O)c3cc2C#N)cc1
InChIInChI=1S/C23H18N2O2/c1-23(2,3)16-10-8-14(9-11-16)20-15(13-24)12-18-21(26)17-6-4-5-7-19(17)27-22(18)25-20/h4-12H,1-3H3
InChIKeyDNMZOMHHZDZJGI-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.18
Rot. Bonds1

About 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile

2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 7996574) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID7996574
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3oc4ccccc4c(=O)c3cc2C#N)cc1
InChIInChI=1S/C23H18N2O2/c1-23(2,3)16-10-8-14(9-11-16)20-15(13-24)12-18-21(26)17-6-4-5-7-19(17)27-22(18)25-20/h4-12H,1-3H3
InChIKeyDNMZOMHHZDZJGI-UHFFFAOYSA-N
XLogP5.18
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-2-methyl-5H-[1]benzopyrano[2,3-b]pyridin-5-one
CID 617281
5H-(1)Benzopyrano(2,3-b)pyridin-5-one, 3-acetyl-2,7-dimethyl-
CID 659276
methyl 2-ethyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate
CID 1475273
methyl 2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate
CID 1475275
ethyl 2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate
CID 3703706
N-(2,6-dimethylphenyl)-5-oxo-2-(trifluoromethyl)-5H-chromeno[2,3-b]pyridine-3-carboxamide
CID 2764671
rac-2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 24996238
5-oxo-N-phenyl-2-(trifluoromethyl)-5H-chromeno[2,3-b]pyridine-3-carboxamide
CID 1485832
7-phenethyl-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53318410
(E)-7-styryl-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53321035
N,N-diethyl-7-fluoro-2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide
CID 3771635
N-(tert-butyl)-7-fluoro-2-methyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide
CID 3833807

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile (CID 7996574) is 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile is CC(C)(C)c1ccc(-c2nc3oc4ccccc4c(=O)c3cc2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is DNMZOMHHZDZJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-23(2,3)16-10-8-14(9-11-16)20-15(13-24)12-18-21(26)17-6-4-5-7-19(17)27-22(18)25-20/h4-12H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 7996574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).