2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate

C31H17O4- — CID 21335897

About 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate

2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate (PubChem CID 21335897) has the molecular formula C31H17O4- and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate.

Molecular Properties

• Compound Name: 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
• PubChem CID: 21335897
• Molecular Formula: C31H17O4-
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.11
• IUPAC Name: 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate
• SMILES: O=C1C(=C/C=C/C=C/C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C31H18O4/c32-28-22(29(33)25-15-19-9-5-4-8-18(19)14-24(25)28)12-2-1-3-13-23-30(34)26-16-20-10-6-7-11-21(20)17-27(26)31(23)35/h1-17,32H/p-1/b3-1+,12-2+
• InChIKey: CQZBFLLTHKOUCT-DZPBGTKHSA-M
• XLogP: 5.38
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?

The IUPAC name of 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate (CID 21335897) is 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate.

What is the SMILES notation for 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?

The canonical SMILES for 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate is O=C1C(=C/C=C/C=C/C2=C([O-])c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?

The InChIKey is CQZBFLLTHKOUCT-DZPBGTKHSA-M. The full InChI is InChI=1S/C31H18O4/c32-28-22(29(33)25-15-19-9-5-4-8-18(19)14-24(25)28)12-2-1-3-13-23-30(34)26-16-20-10-6-7-11-21(20)17-27(26)31(23)35/h1-17,32H/p-1/b3-1+,12-2+.

What are the key properties of 2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate?

2-[(1E,3E)-5-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate has a molecular weight of 453.47 g/mol, XLogP of 5.38, 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-dioxocyclopenta[b]naphthalen-2-ylidene)penta-1,3-dienyl]-3-oxocyclopenta[b]naphthalen-1-olate is sourced from PubChem (CID 21335897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).