(5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C23H23Cl2FN2O3 — CID 1332043

IUPAC(5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN2O3/c1-3-27(4-2)11-12-28-20(15-7-10-17(24)18(25)13-15)19(22(30)23(28)31)21(29)14-5-8-16(26)9-6-14/h5-10,13,20,29H,3-4,11-12H2,1-2H3/t20-/m1/s1
InChIKeyLPEPJVRQLACXSF-HXUWFJFHSA-N
MW465.35 g/mol
LogP4.90
Rot. Bonds7

About (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 1332043) has the molecular formula C23H23Cl2FN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID1332043
Molecular FormulaC23H23Cl2FN2O3
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Name(5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN2O3/c1-3-27(4-2)11-12-28-20(15-7-10-17(24)18(25)13-15)19(22(30)23(28)31)21(29)14-5-8-16(26)9-6-14/h5-10,13,20,29H,3-4,11-12H2,1-2H3/t20-/m1/s1
InChIKeyLPEPJVRQLACXSF-HXUWFJFHSA-N
XLogP4.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.90
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

(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5456203
(4E)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6159378
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996035
(4Z)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602499
(5S)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7408811
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 6089695
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601609
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 18812036
(5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28800667
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378407
(4E,5S)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98380446
(4Z)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601642

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 1332043) is (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is LPEPJVRQLACXSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O3/c1-3-27(4-2)11-12-28-20(15-7-10-17(24)18(25)13-15)19(22(30)23(28)31)21(29)14-5-8-16(26)9-6-14/h5-10,13,20,29H,3-4,11-12H2,1-2H3/t20-/m1/s1.
What are the key properties of (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 465.35 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1332043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).