4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile

C24H24N2O6 — CID 58061170

IUPAC4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)c([N+](=O)[O-])c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24N2O6/c1-6-14-7-9-16(31-17-10-8-15(13-25)19(12-17)26(29)30)11-18(14)20-21(27)23(2,3)32-24(4,5)22(20)28/h7-12,27H,6H2,1-5H3
InChIKeyMUIJGGUSKFGLGI-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.25
Rot. Bonds5

About 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile

4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile (PubChem CID 58061170) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile
PubChem CID58061170
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)c([N+](=O)[O-])c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24N2O6/c1-6-14-7-9-16(31-17-10-8-15(13-25)19(12-17)26(29)30)11-18(14)20-21(27)23(2,3)32-24(4,5)22(20)28/h7-12,27H,6H2,1-5H3
InChIKeyMUIJGGUSKFGLGI-UHFFFAOYSA-N
XLogP5.25
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile?
The IUPAC name of 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile (CID 58061170) is 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile?
The canonical SMILES for 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile is CCc1ccc(Oc2ccc(C#N)c([N+](=O)[O-])c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile?
The InChIKey is MUIJGGUSKFGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-6-14-7-9-16(31-17-10-8-15(13-25)19(12-17)26(29)30)11-18(14)20-21(27)23(2,3)32-24(4,5)22(20)28/h7-12,27H,6H2,1-5H3.
What are the key properties of 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile?
4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile has a molecular weight of 436.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 58061170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).