[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate

C23H18O3 — CID 4080107

IUPAC[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18O3/c24-22(20-9-5-2-6-10-20)16-13-18-11-14-21(15-12-18)26-23(25)17-19-7-3-1-4-8-19/h1-16H,17H2
InChIKeyPEYFTQHWVHBMKD-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.73
Rot. Bonds6

About [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate

[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate (PubChem CID 4080107) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
PubChem CID4080107
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18O3/c24-22(20-9-5-2-6-10-20)16-13-18-11-14-21(15-12-18)26-23(25)17-19-7-3-1-4-8-19/h1-16H,17H2
InChIKeyPEYFTQHWVHBMKD-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
phenyl 2-phenylacetate;zinc
CID 70522084
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
trimethyl-[4-[2-oxo-2-[8-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]octoxy]ethyl]phenyl]azanium
CID 11505648

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate?
The IUPAC name of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate (CID 4080107) is [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate.
What is the SMILES notation for [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate?
The canonical SMILES for [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccc(C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate?
The InChIKey is PEYFTQHWVHBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c24-22(20-9-5-2-6-10-20)16-13-18-11-14-21(15-12-18)26-23(25)17-19-7-3-1-4-8-19/h1-16H,17H2.
What are the key properties of [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate?
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate has a molecular weight of 342.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate is sourced from PubChem (CID 4080107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).