(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C24H27ClN2O4 — CID 1323951

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C24H27ClN2O4/c1-4-31-19-12-8-16(9-13-19)21-20(22(28)17-6-10-18(25)11-7-17)23(29)24(30)27(21)15-5-14-26(2)3/h6-13,21,28H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyNLGUTCNWMCLVGY-OAQYLSRUSA-N
MW442.94 g/mol
LogP4.11
Rot. Bonds8

About (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 1323951) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID1323951
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C24H27ClN2O4/c1-4-31-19-12-8-16(9-13-19)21-20(22(28)17-6-10-18(25)11-7-17)23(29)24(30)27(21)15-5-14-26(2)3/h6-13,21,28H,4-5,14-15H2,1-3H3/t21-/m1/s1
InChIKeyNLGUTCNWMCLVGY-OAQYLSRUSA-N
XLogP4.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6113917
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3303255
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40838736
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 15995580
(4E)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44859655
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 28836220
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389467
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635442
3-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3141381
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445887

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 1323951) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NLGUTCNWMCLVGY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-31-19-12-8-16(9-13-19)21-20(22(28)17-6-10-18(25)11-7-17)23(29)24(30)27(21)15-5-14-26(2)3/h6-13,21,28H,4-5,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 442.94 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1323951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).