(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

C22H22ClNO6 — CID 108637252

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(OC)c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C22H22ClNO6/c1-4-9-24-19(12-5-7-15(25)14(23)10-12)18(21(27)22(24)28)20(26)13-6-8-16(29-2)17(11-13)30-3/h5-8,10-11,19,25-26H,4,9H2,1-3H3/b20-18-
InChIKeyICVYROZSBCWTPB-ZZEZOPTASA-N
MW431.87 g/mol
LogP3.89
Rot. Bonds6

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108637252) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108637252
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(OC)c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C22H22ClNO6/c1-4-9-24-19(12-5-7-15(25)14(23)10-12)18(21(27)22(24)28)20(26)13-6-8-16(29-2)17(11-13)30-3/h5-8,10-11,19,25-26H,4,9H2,1-3H3/b20-18-
InChIKeyICVYROZSBCWTPB-ZZEZOPTASA-N
XLogP3.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108637284
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108644218
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664043
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108597100
(4Z)-1-butyl-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108637185
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641591
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624781
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108691389
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637110

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (CID 108637252) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(OC)c2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is ICVYROZSBCWTPB-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-4-9-24-19(12-5-7-15(25)14(23)10-12)18(21(27)22(24)28)20(26)13-6-8-16(29-2)17(11-13)30-3/h5-8,10-11,19,25-26H,4,9H2,1-3H3/b20-18-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 431.87 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108637252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).