(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate

C23H13O4- — CID 7324714

IUPAC(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate
SMILESO=C([O-])/C(=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C23H14O4/c24-21-16-8-4-5-9-17(16)22(25)20-13-14(10-11-18(20)21)12-19(23(26)27)15-6-2-1-3-7-15/h1-13H,(H,26,27)/p-1/b19-12+
InChIKeyWRBCIIWWCLHEEB-XDHOZWIPSA-M
MW353.35 g/mol
LogP2.75
Rot. Bonds3

About (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate

(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate (PubChem CID 7324714) has the molecular formula C23H13O4- and a molecular weight of 353.35 g/mol. Its IUPAC name is (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate
PubChem CID7324714
Molecular FormulaC23H13O4-
Molecular Weight353.35 g/mol
Exact Mass353.08
IUPAC Name(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate
SMILESO=C([O-])/C(=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C23H14O4/c24-21-16-8-4-5-9-17(16)22(25)20-13-14(10-11-18(20)21)12-19(23(26)27)15-6-2-1-3-7-15/h1-13H,(H,26,27)/p-1/b19-12+
InChIKeyWRBCIIWWCLHEEB-XDHOZWIPSA-M
XLogP2.75
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate?
The IUPAC name of (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate (CID 7324714) is (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate.
What is the SMILES notation for (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate?
The canonical SMILES for (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate is O=C([O-])/C(=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate?
The InChIKey is WRBCIIWWCLHEEB-XDHOZWIPSA-M. The full InChI is InChI=1S/C23H14O4/c24-21-16-8-4-5-9-17(16)22(25)20-13-14(10-11-18(20)21)12-19(23(26)27)15-6-2-1-3-7-15/h1-13H,(H,26,27)/p-1/b19-12+.
What are the key properties of (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate?
(E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate has a molecular weight of 353.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9,10-dioxoanthracen-2-yl)-2-phenylprop-2-enoate is sourced from PubChem (CID 7324714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).