5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H34ClFN2O3 — CID 4162384

IUPAC5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H34ClFN2O3/c1-3-5-16-31(17-6-4-2)18-7-19-32-25(20-8-12-22(29)13-9-20)24(27(34)28(32)35)26(33)21-10-14-23(30)15-11-21/h8-15,25,33H,3-7,16-19H2,1-2H3
InChIKeyXLLCPOGMCJXDCH-UHFFFAOYSA-N
MW501.04 g/mol
LogP6.19
Rot. Bonds12

About 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4162384) has the molecular formula C28H34ClFN2O3 and a molecular weight of 501.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID4162384
Molecular FormulaC28H34ClFN2O3
Molecular Weight501.04 g/mol
Exact Mass500.22
IUPAC Name5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H34ClFN2O3/c1-3-5-16-31(17-6-4-2)18-7-19-32-25(20-8-12-22(29)13-9-20)24(27(34)28(32)35)26(33)21-10-14-23(30)15-11-21/h8-15,25,33H,3-7,16-19H2,1-2H3
InChIKeyXLLCPOGMCJXDCH-UHFFFAOYSA-N
XLogP6.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.04
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643330
(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 92823516
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
CID 6088968
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3303255
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5456203
1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3592174
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4645063
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038341
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98409913
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4291210

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4162384) is 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is XLLCPOGMCJXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN2O3/c1-3-5-16-31(17-6-4-2)18-7-19-32-25(20-8-12-22(29)13-9-20)24(27(34)28(32)35)26(33)21-10-14-23(30)15-11-21/h8-15,25,33H,3-7,16-19H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 501.04 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).