4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C29H28ClNO6 — CID 4631860

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1
InChIInChI=1S/C29H28ClNO6/c1-3-36-24-17-21(11-14-23(24)37-18-19-7-5-4-6-8-19)26-25(27(32)20-9-12-22(30)13-10-20)28(33)29(34)31(26)15-16-35-2/h4-14,17,26,32H,3,15-16,18H2,1-2H3
InChIKeyBMHJIWHBPZLHCP-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.39
Rot. Bonds10

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 4631860) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID4631860
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1
InChIInChI=1S/C29H28ClNO6/c1-3-36-24-17-21(11-14-23(24)37-18-19-7-5-4-6-8-19)26-25(27(32)20-9-12-22(30)13-10-20)28(33)29(34)31(26)15-16-35-2/h4-14,17,26,32H,3,15-16,18H2,1-2H3
InChIKeyBMHJIWHBPZLHCP-UHFFFAOYSA-N
XLogP5.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
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'}

Analyze 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6293559
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6169491
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4308826
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6170224
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4629872
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6169636
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 4658860
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6118320
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3280238
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170077

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 4631860) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is BMHJIWHBPZLHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-3-36-24-17-21(11-14-23(24)37-18-19-7-5-4-6-8-19)26-25(27(32)20-9-12-22(30)13-10-20)28(33)29(34)31(26)15-16-35-2/h4-14,17,26,32H,3,15-16,18H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4631860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).