(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

C26H22ClNO5 — CID 108606514

IUPAC(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OC)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C26H22ClNO5/c1-15-6-4-5-7-19(15)23-22(24(29)16-8-13-20(27)21(14-16)33-3)25(30)26(31)28(23)17-9-11-18(32-2)12-10-17/h4-14,23,29H,1-3H3/b24-22+
InChIKeyUJHLYKHLQIUACG-ZNTNEXAZSA-N
MW463.92 g/mol
LogP5.29
Rot. Bonds5

About (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606514) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606514
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OC)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C26H22ClNO5/c1-15-6-4-5-7-19(15)23-22(24(29)16-8-13-20(27)21(14-16)33-3)25(30)26(31)28(23)17-9-11-18(32-2)12-10-17/h4-14,23,29H,1-3H3/b24-22+
InChIKeyUJHLYKHLQIUACG-ZNTNEXAZSA-N
XLogP5.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.29
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

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651034
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650686
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606535
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606574
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684559
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606544
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575896
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684792
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606513
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613227
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684895

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606514) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(OC)c3)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is UJHLYKHLQIUACG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-15-6-4-5-7-19(15)23-22(24(29)16-8-13-20(27)21(14-16)33-3)25(30)26(31)28(23)17-9-11-18(32-2)12-10-17/h4-14,23,29H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.92 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).