4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate

C20H20O4 — CID 139775168

IUPAC4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC=CCOC(=O)Cc1ccccc1
InChIInChI=1S/C20H20O4/c21-19(15-17-9-3-1-4-10-17)23-13-7-8-14-24-20(22)16-18-11-5-2-6-12-18/h1-12H,13-16H2
InChIKeyHTACVUGWQJJBGS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.11
Rot. Bonds8

About 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate

4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate (PubChem CID 139775168) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate.

Molecular Properties

Compound Name4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
PubChem CID139775168
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC=CCOC(=O)Cc1ccccc1
InChIInChI=1S/C20H20O4/c21-19(15-17-9-3-1-4-10-17)23-13-7-8-14-24-20(22)16-18-11-5-2-6-12-18/h1-12H,13-16H2
InChIKeyHTACVUGWQJJBGS-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-chloroprop-2-enyl] 2-phenylacetate
CID 5353051
octa-2,4-dienyl 2-phenylacetate
CID 175317654
[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
acetyloxymethyl 2-phenylacetate
CID 121486345
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
2,2-dichloroethyl 2-phenylacetate
CID 102088308
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
CID 174393592
CID 174393592

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate?
The IUPAC name of 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate (CID 139775168) is 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate.
What is the SMILES notation for 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate?
The canonical SMILES for 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate is O=C(Cc1ccccc1)OCC=CCOC(=O)Cc1ccccc1.
What is the InChIKey of 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate?
The InChIKey is HTACVUGWQJJBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c21-19(15-17-9-3-1-4-10-17)23-13-7-8-14-24-20(22)16-18-11-5-2-6-12-18/h1-12H,13-16H2.
What are the key properties of 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate?
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate has a molecular weight of 324.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate is sourced from PubChem (CID 139775168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).