[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate

C24H20O3 — CID 58289351

IUPAC[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20O3/c1-18(25)27-23-14-11-21(12-15-23)17-20-9-7-19(8-10-20)13-16-24(26)22-5-3-2-4-6-22/h2-16H,17H2,1H3/b16-13+
InChIKeyLHRMZSTUWMGYEY-DTQAZKPQSA-N
MW356.42 g/mol
LogP5.10
Rot. Bonds6

About [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate

[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate (PubChem CID 58289351) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
PubChem CID58289351
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20O3/c1-18(25)27-23-14-11-21(12-15-23)17-20-9-7-19(8-10-20)13-16-24(26)22-5-3-2-4-6-22/h2-16H,17H2,1H3/b16-13+
InChIKeyLHRMZSTUWMGYEY-DTQAZKPQSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.10
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-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
CID 4080107
1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane
CID 123448137
[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(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
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate?
The IUPAC name of [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate (CID 58289351) is [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccc(Cc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate?
The InChIKey is LHRMZSTUWMGYEY-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H20O3/c1-18(25)27-23-14-11-21(12-15-23)17-20-9-7-19(8-10-20)13-16-24(26)22-5-3-2-4-6-22/h2-16H,17H2,1H3/b16-13+.
What are the key properties of [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate?
[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate has a molecular weight of 356.42 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 58289351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).