4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile

C24H25NO4 — CID 90744023

IUPAC4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H25NO4/c1-6-16-9-12-18(28-17-10-7-15(14-25)8-11-17)13-19(16)20-21(26)23(2,3)29-24(4,5)22(20)27/h7-13,20H,6H2,1-5H3
InChIKeyUZBSGGOWDAUOSO-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.72
Rot. Bonds4

About 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile

4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (PubChem CID 90744023) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
PubChem CID90744023
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)cc2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H25NO4/c1-6-16-9-12-18(28-17-10-7-15(14-25)8-11-17)13-19(16)20-21(26)23(2,3)29-24(4,5)22(20)27/h7-13,20H,6H2,1-5H3
InChIKeyUZBSGGOWDAUOSO-UHFFFAOYSA-N
XLogP4.72
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The IUPAC name of 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (CID 90744023) is 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is CCc1ccc(Oc2ccc(C#N)cc2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The InChIKey is UZBSGGOWDAUOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-6-16-9-12-18(28-17-10-7-15(14-25)8-11-17)13-19(16)20-21(26)23(2,3)29-24(4,5)22(20)27/h7-13,20H,6H2,1-5H3.
What are the key properties of 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile has a molecular weight of 391.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is sourced from PubChem (CID 90744023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).