2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate

C23H13O4- — CID 20582275

IUPAC2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
SMILESO=C1C(=C/C=C/C=C/C2=C([O-])c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C23H14O4/c24-20-14-8-4-5-9-15(14)21(25)18(20)12-2-1-3-13-19-22(26)16-10-6-7-11-17(16)23(19)27/h1-13,24H/p-1/b3-1+,12-2+
InChIKeyCXIFCQTUHDTLAN-DZPBGTKHSA-M
MW353.35 g/mol
LogP3.07
Rot. Bonds3

About 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate

2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate (PubChem CID 20582275) has the molecular formula C23H13O4- and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate.

Molecular Properties

Compound Name2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
PubChem CID20582275
Molecular FormulaC23H13O4-
Molecular Weight353.35 g/mol
Exact Mass353.08
IUPAC Name2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
SMILESO=C1C(=C/C=C/C=C/C2=C([O-])c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C23H14O4/c24-20-14-8-4-5-9-15(14)21(25)18(20)12-2-1-3-13-19-22(26)16-10-6-7-11-17(16)23(19)27/h1-13,24H/p-1/b3-1+,12-2+
InChIKeyCXIFCQTUHDTLAN-DZPBGTKHSA-M
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
The IUPAC name of 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate (CID 20582275) is 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate.
What is the SMILES notation for 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
The canonical SMILES for 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate is O=C1C(=C/C=C/C=C/C2=C([O-])c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
The InChIKey is CXIFCQTUHDTLAN-DZPBGTKHSA-M. The full InChI is InChI=1S/C23H14O4/c24-20-14-8-4-5-9-15(14)21(25)18(20)12-2-1-3-13-19-22(26)16-10-6-7-11-17(16)23(19)27/h1-13,24H/p-1/b3-1+,12-2+.
What are the key properties of 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate has a molecular weight of 353.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate is sourced from PubChem (CID 20582275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).