[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate

C32H20O6 — CID 44559389

IUPAC[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2c(c1OC(=O)/C=C/c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H20O6/c33-27(19-15-21-9-3-1-4-10-21)37-26-18-17-25-29(31(36)24-14-8-7-13-23(24)30(25)35)32(26)38-28(34)20-16-22-11-5-2-6-12-22/h1-20H/b19-15+,20-16+
InChIKeyWKTRUDDJVJLZNG-MXWIWYRXSA-N
MW500.51 g/mol
LogP5.70
Rot. Bonds6

About [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate

[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 44559389) has the molecular formula C32H20O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID44559389
Molecular FormulaC32H20O6
Molecular Weight500.51 g/mol
Exact Mass500.13
IUPAC Name[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2c(c1OC(=O)/C=C/c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H20O6/c33-27(19-15-21-9-3-1-4-10-21)37-26-18-17-25-29(31(36)24-14-8-7-13-23(24)30(25)35)32(26)38-28(34)20-16-22-11-5-2-6-12-22/h1-20H/b19-15+,20-16+
InChIKeyWKTRUDDJVJLZNG-MXWIWYRXSA-N
XLogP5.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate (CID 44559389) is [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc2c(c1OC(=O)/C=C/c1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is WKTRUDDJVJLZNG-MXWIWYRXSA-N. The full InChI is InChI=1S/C32H20O6/c33-27(19-15-21-9-3-1-4-10-21)37-26-18-17-25-29(31(36)24-14-8-7-13-23(24)30(25)35)32(26)38-28(34)20-16-22-11-5-2-6-12-22/h1-20H/b19-15+,20-16+.
What are the key properties of [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate?
[9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 500.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-1-[(E)-3-phenylprop-2-enoyl]oxyanthracen-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 44559389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).