[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate

C19H25NO6 — CID 67572380

IUPAC[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1OCC(CN1CCCCCC1=O)OC(C)=O
InChIInChI=1S/C19H25NO6/c1-14(21)25-16(12-20-11-7-3-4-10-19(20)23)13-24-17-8-5-6-9-18(17)26-15(2)22/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
InChIKeyFWLZMYVBYHQGHC-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.33
Rot. Bonds7

About [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate

[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate (PubChem CID 67572380) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate
PubChem CID67572380
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate
SMILESCC(=O)Oc1ccccc1OCC(CN1CCCCCC1=O)OC(C)=O
InChIInChI=1S/C19H25NO6/c1-14(21)25-16(12-20-11-7-3-4-10-19(20)23)13-24-17-8-5-6-9-18(17)26-15(2)22/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
InChIKeyFWLZMYVBYHQGHC-UHFFFAOYSA-N
XLogP2.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate?
The IUPAC name of [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate (CID 67572380) is [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate.
What is the SMILES notation for [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate?
The canonical SMILES for [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate is CC(=O)Oc1ccccc1OCC(CN1CCCCCC1=O)OC(C)=O.
What is the InChIKey of [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate?
The InChIKey is FWLZMYVBYHQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-14(21)25-16(12-20-11-7-3-4-10-19(20)23)13-24-17-8-5-6-9-18(17)26-15(2)22/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3.
What are the key properties of [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate?
[2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate has a molecular weight of 363.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyloxy-3-(2-oxoazepan-1-yl)propoxy]phenyl] acetate is sourced from PubChem (CID 67572380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).