3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione

C35H25FO4 — CID 102101724

IUPAC3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C(/C=C/c1ccccc1)C1C(=O)CC(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C1c1ccc(F)cc1
InChIInChI=1S/C35H25FO4/c36-25-18-16-24(17-19-25)32-31(29(37)20-15-22-9-3-1-4-10-22)30(38)21-28(23-11-5-2-6-12-23)35(32)33(39)26-13-7-8-14-27(26)34(35)40/h1-20,28,31-32H,21H2/b20-15+
InChIKeyFDFZKPSDHMNIIN-HMMYKYKNSA-N
MW528.58 g/mol
LogP6.63
Rot. Bonds5

About 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione

3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 102101724) has the molecular formula C35H25FO4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID102101724
Molecular FormulaC35H25FO4
Molecular Weight528.58 g/mol
Exact Mass528.17
IUPAC Name3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C(/C=C/c1ccccc1)C1C(=O)CC(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C1c1ccc(F)cc1
InChIInChI=1S/C35H25FO4/c36-25-18-16-24(17-19-25)32-31(29(37)20-15-22-9-3-1-4-10-22)30(38)21-28(23-11-5-2-6-12-23)35(32)33(39)26-13-7-8-14-27(26)34(35)40/h1-20,28,31-32H,21H2/b20-15+
InChIKeyFDFZKPSDHMNIIN-HMMYKYKNSA-N
XLogP6.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 102101724) is 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is O=C(/C=C/c1ccccc1)C1C(=O)CC(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is FDFZKPSDHMNIIN-HMMYKYKNSA-N. The full InChI is InChI=1S/C35H25FO4/c36-25-18-16-24(17-19-25)32-31(29(37)20-15-22-9-3-1-4-10-22)30(38)21-28(23-11-5-2-6-12-23)35(32)33(39)26-13-7-8-14-27(26)34(35)40/h1-20,28,31-32H,21H2/b20-15+.
What are the key properties of 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 528.58 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 102101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).