(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C28H32FNO6 — CID 6170827

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC
InChIInChI=1S/C28H32FNO6/c1-3-4-5-14-36-22-13-10-19(16-23(22)34-2)25-24(26(31)18-8-11-20(29)12-9-18)27(32)28(33)30(25)17-21-7-6-15-35-21/h8-13,16,21,25,31H,3-7,14-15,17H2,1-2H3/b26-24+
InChIKeyALFIPEDVWRQURT-SHHOIMCASA-N
MW497.56 g/mol
LogP5.00
Rot. Bonds10

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6170827) has the molecular formula C28H32FNO6 and a molecular weight of 497.56 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6170827
Molecular FormulaC28H32FNO6
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC
InChIInChI=1S/C28H32FNO6/c1-3-4-5-14-36-22-13-10-19(16-23(22)34-2)25-24(26(31)18-8-11-20(29)12-9-18)27(32)28(33)30(25)17-21-7-6-15-35-21/h8-13,16,21,25,31H,3-7,14-15,17H2,1-2H3/b26-24+
InChIKeyALFIPEDVWRQURT-SHHOIMCASA-N
XLogP5.00
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128745
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4634219
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6171147
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128759
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080378
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633524
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27301261
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080381
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1080380
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170940
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 6170827) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ALFIPEDVWRQURT-SHHOIMCASA-N. The full InChI is InChI=1S/C28H32FNO6/c1-3-4-5-14-36-22-13-10-19(16-23(22)34-2)25-24(26(31)18-8-11-20(29)12-9-18)27(32)28(33)30(25)17-21-7-6-15-35-21/h8-13,16,21,25,31H,3-7,14-15,17H2,1-2H3/b26-24+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 497.56 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).