[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate

C16H19NO7 — CID 539820

IUPAC[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
SMILESCC(=O)NCC(OC(C)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C16H19NO7/c1-9(18)17-8-16(24-12(4)21)13-5-6-14(22-10(2)19)15(7-13)23-11(3)20/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyKWZHCLSAXAIWJN-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.28
Rot. Bonds6

About [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate

[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate (PubChem CID 539820) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
PubChem CID539820
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
SMILESCC(=O)NCC(OC(C)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C16H19NO7/c1-9(18)17-8-16(24-12(4)21)13-5-6-14(22-10(2)19)15(7-13)23-11(3)20/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyKWZHCLSAXAIWJN-UHFFFAOYSA-N
XLogP1.28
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
CID 166690540
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
CID 67440195
[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641573
[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641581
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate
CID 536880

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate?
The IUPAC name of [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate (CID 539820) is [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate?
The canonical SMILES for [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate is CC(=O)NCC(OC(C)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate?
The InChIKey is KWZHCLSAXAIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-9(18)17-8-16(24-12(4)21)13-5-6-14(22-10(2)19)15(7-13)23-11(3)20/h5-7,16H,8H2,1-4H3,(H,17,18).
What are the key properties of [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate?
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate has a molecular weight of 337.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate is sourced from PubChem (CID 539820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).