(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate

C18H16O4 — CID 11197215

IUPAC(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)C(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c19-16(18(21)15-9-5-2-6-10-15)13-22-17(20)12-11-14-7-3-1-4-8-14/h1-12,16,19H,13H2/b12-11+
InChIKeyXVUCNQWMIJTKEX-VAWYXSNFSA-N
MW296.32 g/mol
LogP2.49
Rot. Bonds6

About (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate

(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate (PubChem CID 11197215) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
PubChem CID11197215
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)C(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c19-16(18(21)15-9-5-2-6-10-15)13-22-17(20)12-11-14-7-3-1-4-8-14/h1-12,16,19H,13H2/b12-11+
InChIKeyXVUCNQWMIJTKEX-VAWYXSNFSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
amino 3-phenylprop-2-enoate
CID 67189797
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate (CID 11197215) is (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(O)C(=O)c1ccccc1.
What is the InChIKey of (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate?
The InChIKey is XVUCNQWMIJTKEX-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16O4/c19-16(18(21)15-9-5-2-6-10-15)13-22-17(20)12-11-14-7-3-1-4-8-14/h1-12,16,19H,13H2/b12-11+.
What are the key properties of (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate?
(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11197215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).