[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate

C21H18O4 — CID 25111120

IUPAC[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18O4/c1-14(22)24-20-11-9-17(10-12-20)21(25-15(2)23)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,21H,1-2H3
InChIKeyDGIDXDGXKAUSCD-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.42
Rot. Bonds4

About [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate

[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate (PubChem CID 25111120) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate
PubChem CID25111120
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18O4/c1-14(22)24-20-11-9-17(10-12-20)21(25-15(2)23)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,21H,1-2H3
InChIKeyDGIDXDGXKAUSCD-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[acetyloxy(naphthalen-2-yl)methyl]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

Related Compounds

dinaphthalen-2-ylmethyl carbamate
CID 173097882
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
benzhydryl acetate;hydrazine
CID 122610283
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
CID 22925936
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate
CID 101223844
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485

Frequently Asked Questions

What is the IUPAC name of [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate (CID 25111120) is [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(C(OC(C)=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate?
The InChIKey is DGIDXDGXKAUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-14(22)24-20-11-9-17(10-12-20)21(25-15(2)23)19-8-7-16-5-3-4-6-18(16)13-19/h3-13,21H,1-2H3.
What are the key properties of [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate?
[4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate has a molecular weight of 334.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyloxy(naphthalen-2-yl)methyl]phenyl] acetate is sourced from PubChem (CID 25111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).