[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate

C23H17NO6 — CID 70429042

IUPAC[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2cccc(Oc3ccc(OC(C)=O)cc3)c2C#N)cc1
InChIInChI=1S/C23H17NO6/c1-15(25)27-17-6-10-19(11-7-17)29-22-4-3-5-23(21(22)14-24)30-20-12-8-18(9-13-20)28-16(2)26/h3-13H,1-2H3
InChIKeyBXKLPJDWDGBMLT-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.99
Rot. Bonds6

About [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate

[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate (PubChem CID 70429042) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
PubChem CID70429042
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2cccc(Oc3ccc(OC(C)=O)cc3)c2C#N)cc1
InChIInChI=1S/C23H17NO6/c1-15(25)27-17-6-10-19(11-7-17)29-22-4-3-5-23(21(22)14-24)30-20-12-8-18(9-13-20)28-16(2)26/h3-13H,1-2H3
InChIKeyBXKLPJDWDGBMLT-UHFFFAOYSA-N
XLogP4.99
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
2,6-diphenoxybenzonitrile
CID 71353957
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
acetonitrile;phenyl acetate
CID 175488590
phenoxybenzene;phenyl acetate
CID 159251324
2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 170296414
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
CID 59383233
2-[5-(2-cyano-3-phenylmethoxyphenoxy)-2-methylphenyl]acetic acid
CID 139786036
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate?
The IUPAC name of [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate (CID 70429042) is [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate?
The canonical SMILES for [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate is CC(=O)Oc1ccc(Oc2cccc(Oc3ccc(OC(C)=O)cc3)c2C#N)cc1.
What is the InChIKey of [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate?
The InChIKey is BXKLPJDWDGBMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-15(25)27-17-6-10-19(11-7-17)29-22-4-3-5-23(21(22)14-24)30-20-12-8-18(9-13-20)28-16(2)26/h3-13H,1-2H3.
What are the key properties of [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate?
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate has a molecular weight of 403.39 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate is sourced from PubChem (CID 70429042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).