(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C29H28FNO5 — CID 108600703

IUPAC(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FNO5/c1-3-4-5-17-36-23-15-11-20(12-16-23)27(32)25-26(19-9-13-21(30)14-10-19)31(29(34)28(25)33)22-7-6-8-24(18-22)35-2/h6-16,18,26,32H,3-5,17H2,1-2H3/b27-25+
InChIKeyUYKHBMNSJHEDMI-IMVLJIQESA-N
MW489.54 g/mol
LogP6.03
Rot. Bonds9

About (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108600703) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108600703
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FNO5/c1-3-4-5-17-36-23-15-11-20(12-16-23)27(32)25-26(19-9-13-21(30)14-10-19)31(29(34)28(25)33)22-7-6-8-24(18-22)35-2/h6-16,18,26,32H,3-5,17H2,1-2H3/b27-25+
InChIKeyUYKHBMNSJHEDMI-IMVLJIQESA-N
XLogP6.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.03
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)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601306
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676457
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1119659
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675125
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597676
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711826
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594850
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707956
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682791
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108600718
2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666729
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108600703) is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UYKHBMNSJHEDMI-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28FNO5/c1-3-4-5-17-36-23-15-11-20(12-16-23)27(32)25-26(19-9-13-21(30)14-10-19)31(29(34)28(25)33)22-7-6-8-24(18-22)35-2/h6-16,18,26,32H,3-5,17H2,1-2H3/b27-25+.
What are the key properties of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 489.54 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108600703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).