(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C25H28FNO5 — CID 108603181

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccc2F)cc1C
InChIInChI=1S/C25H28FNO5/c1-15(2)32-13-7-12-27-22(18-8-5-6-9-19(18)26)21(24(29)25(27)30)23(28)17-10-11-20(31-4)16(3)14-17/h5-6,8-11,14-15,22,28H,7,12-13H2,1-4H3/b23-21+
InChIKeyOSTPPWOZEDLRDC-XTQSDGFTSA-N
MW441.50 g/mol
LogP4.38
Rot. Bonds8

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108603181) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108603181
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccc2F)cc1C
InChIInChI=1S/C25H28FNO5/c1-15(2)32-13-7-12-27-22(18-8-5-6-9-19(18)26)21(24(29)25(27)30)23(28)17-10-11-20(31-4)16(3)14-17/h5-6,8-11,14-15,22,28H,7,12-13H2,1-4H3/b23-21+
InChIKeyOSTPPWOZEDLRDC-XTQSDGFTSA-N
XLogP4.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644501
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108652447
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614227
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644439
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585918
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580063
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108645600
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 44862665
(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605475
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644416
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 7404041

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108603181) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2ccccc2F)cc1C.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is OSTPPWOZEDLRDC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-15(2)32-13-7-12-27-22(18-8-5-6-9-19(18)26)21(24(29)25(27)30)23(28)17-10-11-20(31-4)16(3)14-17/h5-6,8-11,14-15,22,28H,7,12-13H2,1-4H3/b23-21+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 441.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).