(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C24H27ClN2O5 — CID 5456220

IUPAC(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl
InChIInChI=1S/C24H27ClN2O5/c1-5-32-19-10-9-16(14-18(19)25)22(28)20-21(15-7-6-8-17(13-15)31-4)27(12-11-26(2)3)24(30)23(20)29/h6-10,13-14,21,28H,5,11-12H2,1-4H3/b22-20+/t21-/m0/s1
InChIKeyUTPHLGLAGNFCOT-MRJHHRETSA-N
MW458.94 g/mol
LogP3.73
Rot. Bonds8

About (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5456220) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5456220
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl
InChIInChI=1S/C24H27ClN2O5/c1-5-32-19-10-9-16(14-18(19)25)22(28)20-21(15-7-6-8-17(13-15)31-4)27(12-11-26(2)3)24(30)23(20)29/h6-10,13-14,21,28H,5,11-12H2,1-4H3/b22-20+/t21-/m0/s1
InChIKeyUTPHLGLAGNFCOT-MRJHHRETSA-N
XLogP3.73
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 6070812
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578356
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1289020
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
(4E)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636610
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596613
(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 98387337
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636600
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 27303385
(4Z)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 6051435
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636591
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640383

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 5456220) is (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl.
What is the InChIKey of (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UTPHLGLAGNFCOT-MRJHHRETSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-5-32-19-10-9-16(14-18(19)25)22(28)20-21(15-7-6-8-17(13-15)31-4)27(12-11-26(2)3)24(30)23(20)29/h6-10,13-14,21,28H,5,11-12H2,1-4H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.94 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5456220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).