4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C24H27ClN2O4 — CID 3367516

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C24H27ClN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,28H,4,12-14H2,1-3H3
InChIKeyLSTIYOXTSWLBEL-UHFFFAOYSA-N
MW442.94 g/mol
LogP4.11
Rot. Bonds8

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3367516) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3367516
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C24H27ClN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,28H,4,12-14H2,1-3H3
InChIKeyLSTIYOXTSWLBEL-UHFFFAOYSA-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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636591
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28766152
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108612013
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40904934
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28721949
1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4628021
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473318
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28721172
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277253
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40922382

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 3367516) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LSTIYOXTSWLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,28H,4,12-14H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)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 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3367516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).