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

C25H29ClN2O4 — CID 3826380

IUPAC4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H29ClN2O4/c1-5-32-20-12-11-18(15-19(20)26)23(29)21-22(17-9-7-16(2)8-10-17)28(25(31)24(21)30)14-6-13-27(3)4/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChIKeyQOLXRQADTMJSKQ-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.42
Rot. Bonds8

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

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 3826380) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID3826380
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C25H29ClN2O4/c1-5-32-20-12-11-18(15-19(20)26)23(29)21-22(17-9-7-16(2)8-10-17)28(25(31)24(21)30)14-6-13-27(3)4/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChIKeyQOLXRQADTMJSKQ-UHFFFAOYSA-N
XLogP4.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.42
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

(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044
(5R)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 40839173
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300046
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300050
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 4549698
(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
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6248937
(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 98387337
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40996211
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1289020
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 1191057

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 3826380) is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QOLXRQADTMJSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-5-32-20-12-11-18(15-19(20)26)23(29)21-22(17-9-7-16(2)8-10-17)28(25(31)24(21)30)14-6-13-27(3)4/h7-12,15,22,29H,5-6,13-14H2,1-4H3.
What are the key properties of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 456.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3826380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).