[4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate

C22H26O4 — CID 585404

IUPAC[4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate
SMILESCCC(c1ccc(OC(C)=O)cc1)C(CC)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H26O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h7-14,21-22H,5-6H2,1-4H3
InChIKeyGWEREDCWIUZACS-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.22
Rot. Bonds7

About [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate

[4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate (PubChem CID 585404) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate
PubChem CID585404
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate
SMILESCCC(c1ccc(OC(C)=O)cc1)C(CC)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H26O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h7-14,21-22H,5-6H2,1-4H3
InChIKeyGWEREDCWIUZACS-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate 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-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate?
The IUPAC name of [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate (CID 585404) is [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate is CCC(c1ccc(OC(C)=O)cc1)C(CC)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate?
The InChIKey is GWEREDCWIUZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h7-14,21-22H,5-6H2,1-4H3.
What are the key properties of [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate?
[4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate has a molecular weight of 354.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate is sourced from PubChem (CID 585404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).