(4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione

C35H21FO5 — CID 154720677

About (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione

(4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione (PubChem CID 154720677) has the molecular formula C35H21FO5 and a molecular weight of 540.55 g/mol. Its IUPAC name is (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione
• PubChem CID: 154720677
• Molecular Formula: C35H21FO5
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.14
• IUPAC Name: (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione
• SMILES: Cc1ccc([C@]2(O)C(=C3C(=O)c4ccccc4C3=O)C=C(c3ccc(F)cc3)C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C35H21FO5/c1-19-10-14-21(15-11-19)35(41)28(29-30(37)23-6-2-3-7-24(23)31(29)38)18-27(20-12-16-22(36)17-13-20)34(35)32(39)25-8-4-5-9-26(25)33(34)40/h2-18,41H,1H3/t35-/m0/s1
• InChIKey: DVDAJAGWGUTECR-DHUJRADRSA-N
• XLogP: 5.86
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione?

The IUPAC name of (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione (CID 154720677) is (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione.

What is the SMILES notation for (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione?

The canonical SMILES for (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione is Cc1ccc([C@]2(O)C(=C3C(=O)c4ccccc4C3=O)C=C(c3ccc(F)cc3)C23C(=O)c2ccccc2C3=O)cc1.

What is the InChIKey of (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione?

The InChIKey is DVDAJAGWGUTECR-DHUJRADRSA-N. The full InChI is InChI=1S/C35H21FO5/c1-19-10-14-21(15-11-19)35(41)28(29-30(37)23-6-2-3-7-24(23)31(29)38)18-27(20-12-16-22(36)17-13-20)34(35)32(39)25-8-4-5-9-26(25)33(34)40/h2-18,41H,1H3/t35-/m0/s1.

What are the key properties of (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione?

(4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione has a molecular weight of 540.55 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(1,3-dioxoinden-2-ylidene)-1-(4-fluorophenyl)-4-hydroxy-4-(4-methylphenyl)spiro[cyclopentene-5,2'-indene]-1',3'-dione is sourced from PubChem (CID 154720677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).