[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate

C19H25ClO4 — CID 70611262

IUPAC[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C19H25ClO4/c1-13(21)23-11-17(12-24-14(2)22)16-8-9-18(19(20)10-16)15-6-4-3-5-7-15/h8-10,15,17H,3-7,11-12H2,1-2H3
InChIKeyZOARUDPCBPISFG-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.60
Rot. Bonds6

About [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate

[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate (PubChem CID 70611262) has the molecular formula C19H25ClO4 and a molecular weight of 352.86 g/mol. Its IUPAC name is [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
PubChem CID70611262
Molecular FormulaC19H25ClO4
Molecular Weight352.86 g/mol
Exact Mass352.14
IUPAC Name[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C19H25ClO4/c1-13(21)23-11-17(12-24-14(2)22)16-8-9-18(19(20)10-16)15-6-4-3-5-7-15/h8-10,15,17H,3-7,11-12H2,1-2H3
InChIKeyZOARUDPCBPISFG-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate (CID 70611262) is [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate is CC(=O)OCC(COC(C)=O)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate?
The InChIKey is ZOARUDPCBPISFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO4/c1-13(21)23-11-17(12-24-14(2)22)16-8-9-18(19(20)10-16)15-6-4-3-5-7-15/h8-10,15,17H,3-7,11-12H2,1-2H3.
What are the key properties of [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate?
[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate has a molecular weight of 352.86 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate is sourced from PubChem (CID 70611262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).