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

C24H24BrNO4 — CID 91250960

IUPAC5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(Br)cc2C#N)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24BrNO4/c1-6-14-7-9-17(29-19-10-8-16(25)11-15(19)13-26)12-18(14)20-21(27)23(2,3)30-24(4,5)22(20)28/h7-12,20H,6H2,1-5H3
InChIKeyOPNYKNQDHQEBEH-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.48
Rot. Bonds4

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

5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (PubChem CID 91250960) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
PubChem CID91250960
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(Br)cc2C#N)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24BrNO4/c1-6-14-7-9-17(29-19-10-8-16(25)11-15(19)13-26)12-18(14)20-21(27)23(2,3)30-24(4,5)22(20)28/h7-12,20H,6H2,1-5H3
InChIKeyOPNYKNQDHQEBEH-UHFFFAOYSA-N
XLogP5.48
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.48
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 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (CID 91250960) is 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is CCc1ccc(Oc2ccc(Br)cc2C#N)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The InChIKey is OPNYKNQDHQEBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-6-14-7-9-17(29-19-10-8-16(25)11-15(19)13-26)12-18(14)20-21(27)23(2,3)30-24(4,5)22(20)28/h7-12,20H,6H2,1-5H3.
What are the key properties of 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile has a molecular weight of 470.36 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is sourced from PubChem (CID 91250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).