[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate

C21H21NO5 — CID 11957394

IUPAC[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
InChIKeyGARHCDOTUULBOQ-PKNBQFBNSA-N
MW367.40 g/mol
LogP2.91
Rot. Bonds7

About [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate

[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate (PubChem CID 11957394) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate
PubChem CID11957394
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
InChIKeyGARHCDOTUULBOQ-PKNBQFBNSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate (CID 11957394) is [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate?
The InChIKey is GARHCDOTUULBOQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+.
What are the key properties of [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate?
[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate has a molecular weight of 367.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 11957394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).