3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione

C28H18O4 — CID 132598602

IUPAC3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione
SMILESCOc1ccc(C2C=CC3=C(c4ccccc4C3=O)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H18O4/c1-32-17-12-10-16(11-13-17)23-15-14-22-24(18-6-2-3-7-19(18)25(22)29)28(23)26(30)20-8-4-5-9-21(20)27(28)31/h2-15,23H,1H3
InChIKeyVTHWPHVUAFXWRS-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.06
Rot. Bonds2

About 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione

3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione (PubChem CID 132598602) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione
PubChem CID132598602
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione
SMILESCOc1ccc(C2C=CC3=C(c4ccccc4C3=O)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H18O4/c1-32-17-12-10-16(11-13-17)23-15-14-22-24(18-6-2-3-7-19(18)25(22)29)28(23)26(30)20-8-4-5-9-21(20)27(28)31/h2-15,23H,1H3
InChIKeyVTHWPHVUAFXWRS-UHFFFAOYSA-N
XLogP5.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione?
The IUPAC name of 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione (CID 132598602) is 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione.
What is the SMILES notation for 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione?
The canonical SMILES for 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione is COc1ccc(C2C=CC3=C(c4ccccc4C3=O)C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione?
The InChIKey is VTHWPHVUAFXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c1-32-17-12-10-16(11-13-17)23-15-14-22-24(18-6-2-3-7-19(18)25(22)29)28(23)26(30)20-8-4-5-9-21(20)27(28)31/h2-15,23H,1H3.
What are the key properties of 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione?
3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione has a molecular weight of 418.45 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)spiro[3H-fluorene-4,2'-indene]-1',3',9-trione is sourced from PubChem (CID 132598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).