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

C28H35FN2O4 — CID 92823516

IUPAC(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H35FN2O4/c1-3-5-16-30(17-6-4-2)18-7-19-31-25(20-10-14-23(32)15-11-20)24(27(34)28(31)35)26(33)21-8-12-22(29)13-9-21/h8-15,25,32-33H,3-7,16-19H2,1-2H3/t25-/m1/s1
InChIKeyZAJOJVSVCSKANE-RUZDIDTESA-N
MW482.60 g/mol
LogP5.25
Rot. Bonds12

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

(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 92823516) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID92823516
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C28H35FN2O4/c1-3-5-16-30(17-6-4-2)18-7-19-31-25(20-10-14-23(32)15-11-20)24(27(34)28(31)35)26(33)21-8-12-22(29)13-9-21/h8-15,25,32-33H,3-7,16-19H2,1-2H3/t25-/m1/s1
InChIKeyZAJOJVSVCSKANE-RUZDIDTESA-N
XLogP5.25
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
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

5-(4-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4162384
1-[3-(dibutylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3592174
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643330
5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 17038360
(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6082152
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643189
1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3588721
(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111
(5R)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1050151
1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2890267

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 92823516) is (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZAJOJVSVCSKANE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-3-5-16-30(17-6-4-2)18-7-19-31-25(20-10-14-23(32)15-11-20)24(27(34)28(31)35)26(33)21-8-12-22(29)13-9-21/h8-15,25,32-33H,3-7,16-19H2,1-2H3/t25-/m1/s1.
What are the key properties of (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 482.60 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 92823516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).