[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate

C23H21NO5 — CID 139641569

IUPAC[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)C(=O)Nc2cccc3ccccc23)cc1OC(C)=O
InChIInChI=1S/C23H21NO5/c1-14(18-11-12-21(28-15(2)25)22(13-18)29-16(3)26)23(27)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-14H,1-3H3,(H,24,27)
InChIKeyUPFMYAQLNGDZFA-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.43
Rot. Bonds5

About [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate

[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate (PubChem CID 139641569) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate
PubChem CID139641569
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)C(=O)Nc2cccc3ccccc23)cc1OC(C)=O
InChIInChI=1S/C23H21NO5/c1-14(18-11-12-21(28-15(2)25)22(13-18)29-16(3)26)23(27)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-14H,1-3H3,(H,24,27)
InChIKeyUPFMYAQLNGDZFA-UHFFFAOYSA-N
XLogP4.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate (CID 139641569) is [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C(C)C(=O)Nc2cccc3ccccc23)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate?
The InChIKey is UPFMYAQLNGDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14(18-11-12-21(28-15(2)25)22(13-18)29-16(3)26)23(27)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-14H,1-3H3,(H,24,27).
What are the key properties of [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate?
[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate has a molecular weight of 391.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate is sourced from PubChem (CID 139641569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).