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

C26H30ClNO5 — CID 4549698

IUPAC4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C26H30ClNO5/c1-5-32-21-12-11-19(15-20(21)27)24(29)22-23(18-9-7-17(4)8-10-18)28(26(31)25(22)30)13-6-14-33-16(2)3/h7-12,15-16,23,29H,5-6,13-14H2,1-4H3
InChIKeyLMLDJJYVZSSLMZ-UHFFFAOYSA-N
MW471.98 g/mol
LogP5.28
Rot. Bonds9

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

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 4549698) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID4549698
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Name4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C26H30ClNO5/c1-5-32-21-12-11-19(15-20(21)27)24(29)22-23(18-9-7-17(4)8-10-18)28(26(31)25(22)30)13-6-14-33-16(2)3/h7-12,15-16,23,29H,5-6,13-14H2,1-4H3
InChIKeyLMLDJJYVZSSLMZ-UHFFFAOYSA-N
XLogP5.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6248937
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704908
(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
(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40897250
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4081317
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594778
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6113916
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637839
(5R)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 40839173

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 4549698) is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is LMLDJJYVZSSLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-5-32-21-12-11-19(15-20(21)27)24(29)22-23(18-9-7-17(4)8-10-18)28(26(31)25(22)30)13-6-14-33-16(2)3/h7-12,15-16,23,29H,5-6,13-14H2,1-4H3.
What are the key properties of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 471.98 g/mol, XLogP of 5.28, 9 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]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4549698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).