[(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate

C20H20O4 — CID 101450263

IUPAC[(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate
SMILESC=C[C@H](OC(=O)CCc1ccccc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H20O4/c1-3-19(17-10-12-18(13-11-17)23-15(2)21)24-20(22)14-9-16-7-5-4-6-8-16/h3-8,10-13,19H,1,9,14H2,2H3/t19-/m0/s1
InChIKeyQQIIFSJGHKACEY-IBGZPJMESA-N
MW324.38 g/mol
LogP4.01
Rot. Bonds7

About [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate

[(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate (PubChem CID 101450263) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate
PubChem CID101450263
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate
SMILESC=C[C@H](OC(=O)CCc1ccccc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H20O4/c1-3-19(17-10-12-18(13-11-17)23-15(2)21)24-20(22)14-9-16-7-5-4-6-8-16/h3-8,10-13,19H,1,9,14H2,2H3/t19-/m0/s1
InChIKeyQQIIFSJGHKACEY-IBGZPJMESA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
CID 70464798
CID 70464798
4-phenylbutan-2-one;prop-1-ene
CID 166128425
[3-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
CID 101031330
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
dichloromethyl 3-phenylpropanoate
CID 174396202
[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate
CID 102113893
butan-2-yl 3-phenylpropanoate
CID 562005
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
1-(4-propan-2-ylphenyl)prop-2-enyl acetate
CID 169084542

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate?
The IUPAC name of [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate (CID 101450263) is [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate.
What is the SMILES notation for [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate?
The canonical SMILES for [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate is C=C[C@H](OC(=O)CCc1ccccc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate?
The InChIKey is QQIIFSJGHKACEY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20O4/c1-3-19(17-10-12-18(13-11-17)23-15(2)21)24-20(22)14-9-16-7-5-4-6-8-16/h3-8,10-13,19H,1,9,14H2,2H3/t19-/m0/s1.
What are the key properties of [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate?
[(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate has a molecular weight of 324.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-acetyloxyphenyl)prop-2-enyl] 3-phenylpropanoate is sourced from PubChem (CID 101450263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).