[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate

C22H14BrNO5 — CID 175674958

IUPAC[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(Oc2ccc(Oc3ccc(C#N)cc3)cc2C=O)ccc1Br
InChIInChI=1S/C22H14BrNO5/c1-14(26)27-22-11-19(6-8-20(22)23)29-21-9-7-18(10-16(21)13-25)28-17-4-2-15(12-24)3-5-17/h2-11,13H,1H3
InChIKeyZCLVWRISKZHZBU-UHFFFAOYSA-N
MW452.26 g/mol
LogP5.64
Rot. Bonds6

About [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate

[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate (PubChem CID 175674958) has the molecular formula C22H14BrNO5 and a molecular weight of 452.26 g/mol. Its IUPAC name is [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
PubChem CID175674958
Molecular FormulaC22H14BrNO5
Molecular Weight452.26 g/mol
Exact Mass451.01
IUPAC Name[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(Oc2ccc(Oc3ccc(C#N)cc3)cc2C=O)ccc1Br
InChIInChI=1S/C22H14BrNO5/c1-14(26)27-22-11-19(6-8-20(22)23)29-21-9-7-18(10-16(21)13-25)28-17-4-2-15(12-24)3-5-17/h2-11,13H,1H3
InChIKeyZCLVWRISKZHZBU-UHFFFAOYSA-N
XLogP5.64
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate?
The IUPAC name of [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate (CID 175674958) is [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate.
What is the SMILES notation for [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate?
The canonical SMILES for [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate is CC(=O)Oc1cc(Oc2ccc(Oc3ccc(C#N)cc3)cc2C=O)ccc1Br.
What is the InChIKey of [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate?
The InChIKey is ZCLVWRISKZHZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO5/c1-14(26)27-22-11-19(6-8-20(22)23)29-21-9-7-18(10-16(21)13-25)28-17-4-2-15(12-24)3-5-17/h2-11,13H,1H3.
What are the key properties of [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate?
[2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate has a molecular weight of 452.26 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[4-(4-cyanophenoxy)-2-formylphenoxy]phenyl] acetate is sourced from PubChem (CID 175674958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).