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

C23H24ClFN2O4 — CID 6070812

IUPAC(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(F)c2)cc1Cl
InChIInChI=1S/C23H24ClFN2O4/c1-4-31-18-9-8-15(13-17(18)24)21(28)19-20(14-6-5-7-16(25)12-14)27(11-10-26(2)3)23(30)22(19)29/h5-9,12-13,20,28H,4,10-11H2,1-3H3/b21-19+
InChIKeySKQLASGFHLOIJP-XUTLUUPISA-N
MW446.91 g/mol
LogP3.86
Rot. Bonds7

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

(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 6070812) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID6070812
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(F)c2)cc1Cl
InChIInChI=1S/C23H24ClFN2O4/c1-4-31-18-9-8-15(13-17(18)24)21(28)19-20(14-6-5-7-16(25)12-14)27(11-10-26(2)3)23(30)22(19)29/h5-9,12-13,20,28H,4,10-11H2,1-3H3/b21-19+
InChIKeySKQLASGFHLOIJP-XUTLUUPISA-N
XLogP3.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.86
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-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 6051435
(4E,5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456220
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 27303385
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044
(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 98387337
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1289020
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640383
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3508446
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1159071
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300050

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 6070812) is (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(F)c2)cc1Cl.
What is the InChIKey of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is SKQLASGFHLOIJP-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-4-31-18-9-8-15(13-17(18)24)21(28)19-20(14-6-5-7-16(25)12-14)27(11-10-26(2)3)23(30)22(19)29/h5-9,12-13,20,28H,4,10-11H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 446.91 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6070812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).