(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C29H26FNO5 — CID 1033346

IUPAC(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C29H26FNO5/c30-22-12-8-21(9-13-22)27(32)25-26(31(29(34)28(25)33)17-24-7-4-16-35-24)20-10-14-23(15-11-20)36-18-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,26,32H,4,7,16-18H2/t24-,26-/m0/s1
InChIKeyZDPIAVBFWAMKDF-AHWVRZQESA-N
MW487.53 g/mol
LogP5.01
Rot. Bonds7

About (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 1033346) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID1033346
Molecular FormulaC29H26FNO5
Molecular Weight487.53 g/mol
Exact Mass487.18
IUPAC Name(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C29H26FNO5/c30-22-12-8-21(9-13-22)27(32)25-26(31(29(34)28(25)33)17-24-7-4-16-35-24)20-10-14-23(15-11-20)36-18-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,26,32H,4,7,16-18H2/t24-,26-/m0/s1
InChIKeyZDPIAVBFWAMKDF-AHWVRZQESA-N
XLogP5.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120962
(5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128750
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128749
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1117282
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642669
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387133
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634188
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170208
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 1033346) is (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZDPIAVBFWAMKDF-AHWVRZQESA-N. The full InChI is InChI=1S/C29H26FNO5/c30-22-12-8-21(9-13-22)27(32)25-26(31(29(34)28(25)33)17-24-7-4-16-35-24)20-10-14-23(15-11-20)36-18-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,26,32H,4,7,16-18H2/t24-,26-/m0/s1.
What are the key properties of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1033346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).