7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate

C23H18O4 — CID 175221703

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C=CC(=O)c1ccccc1.c1cc2ccc1o2
InChIInChI=1S/C17H14O3.C6H4O/c1-13(18)20-17-10-6-5-9-15(17)11-12-16(19)14-7-3-2-4-8-14;1-2-6-4-3-5(1)7-6/h2-12H,1H3;1-4H
InChIKeyAHTNAVDIBPLTGU-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.38
Rot. Bonds4

About 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate

7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate (PubChem CID 175221703) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
PubChem CID175221703
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C=CC(=O)c1ccccc1.c1cc2ccc1o2
InChIInChI=1S/C17H14O3.C6H4O/c1-13(18)20-17-10-6-5-9-15(17)11-12-16(19)14-7-3-2-4-8-14;1-2-6-4-3-5(1)7-6/h2-12H,1H3;1-4H
InChIKeyAHTNAVDIBPLTGU-UHFFFAOYSA-N
XLogP5.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate with MolForge

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Related Compounds

[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
benzene;(2-ethenylphenyl) acetate
CID 175577038
(E)-3-[2-(1-methoxyprop-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
CID 18178961
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 162843208

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate (CID 175221703) is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate is CC(=O)Oc1ccccc1C=CC(=O)c1ccccc1.c1cc2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
The InChIKey is AHTNAVDIBPLTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3.C6H4O/c1-13(18)20-17-10-6-5-9-15(17)11-12-16(19)14-7-3-2-4-8-14;1-2-6-4-3-5(1)7-6/h2-12H,1H3;1-4H.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate?
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate has a molecular weight of 358.39 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 175221703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).