5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione

C28H24O4 — CID 59061340

About 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione

5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione (PubChem CID 59061340) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
• PubChem CID: 59061340
• Molecular Formula: C28H24O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.17
• IUPAC Name: 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
• SMILES: Cc1ccc2c(c1)C(O)=C(C=CC=CC=C1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O
• InChI: InChI=1S/C28H24O4/c1-16-10-12-18-22(14-16)26(31)20(24(18)29)8-6-5-7-9-21-25(30)19-13-11-17(28(2,3)4)15-23(19)27(21)32/h5-15,31H,1-4H3
• InChIKey: PVBMYDMXRYNRHJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.88
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 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

The IUPAC name of 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione (CID 59061340) is 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione.

What is the SMILES notation for 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

The canonical SMILES for 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione is Cc1ccc2c(c1)C(O)=C(C=CC=CC=C1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O.

What is the InChIKey of 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

The InChIKey is PVBMYDMXRYNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c1-16-10-12-18-22(14-16)26(31)20(24(18)29)8-6-5-7-9-21-25(30)19-13-11-17(28(2,3)4)15-23(19)27(21)32/h5-15,31H,1-4H3.

What are the key properties of 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?

5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione is sourced from PubChem (CID 59061340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).