2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione

C27H16O4 — CID 59119853

About 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione

2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione (PubChem CID 59119853) has the molecular formula C27H16O4 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
• PubChem CID: 59119853
• Molecular Formula: C27H16O4
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.10
• IUPAC Name: 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
• SMILES: O=C1C(=CC=CC=CC2=C(O)c3cc4ccccc4cc3C2=O)C(=O)c2ccccc21
• InChI: InChI=1S/C27H16O4/c28-24-18-10-6-7-11-19(18)25(29)20(24)12-2-1-3-13-21-26(30)22-14-16-8-4-5-9-17(16)15-23(22)27(21)31/h1-15,30H
• InChIKey: LMZPWCRDBOLZMV-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', '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-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

The IUPAC name of 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione (CID 59119853) is 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione.

What is the SMILES notation for 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

The canonical SMILES for 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione is O=C1C(=CC=CC=CC2=C(O)c3cc4ccccc4cc3C2=O)C(=O)c2ccccc21.

What is the InChIKey of 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

The InChIKey is LMZPWCRDBOLZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O4/c28-24-18-10-6-7-11-19(18)25(29)20(24)12-2-1-3-13-21-26(30)22-14-16-8-4-5-9-17(16)15-23(22)27(21)31/h1-15,30H.

What are the key properties of 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione has a molecular weight of 404.42 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione is sourced from PubChem (CID 59119853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).