(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108695894

IUPAC(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2cccc(O)c2)c(OCC)c1
InChIInChI=1S/C29H28ClNO6/c1-3-36-22-12-13-23(24(17-22)37-4-2)27(33)25-26(19-6-5-7-21(32)16-19)31(29(35)28(25)34)15-14-18-8-10-20(30)11-9-18/h5-13,16-17,26,32-33H,3-4,14-15H2,1-2H3/b27-25-
InChIKeyQYWKPNOKSVCBTG-RFBIWTDZSA-N
MW522.00 g/mol
LogP5.51
Rot. Bonds9

About (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108695894) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108695894
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2cccc(O)c2)c(OCC)c1
InChIInChI=1S/C29H28ClNO6/c1-3-36-22-12-13-23(24(17-22)37-4-2)27(33)25-26(19-6-5-7-21(32)16-19)31(29(35)28(25)34)15-14-18-8-10-20(30)11-9-18/h5-13,16-17,26,32-33H,3-4,14-15H2,1-2H3/b27-25-
InChIKeyQYWKPNOKSVCBTG-RFBIWTDZSA-N
XLogP5.51
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.51
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)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605058
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108647006
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108695867
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108695879
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647857
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620088
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719140
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584918
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618348
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617672
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640391
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647267

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108695894) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2cccc(O)c2)c(OCC)c1.
What is the InChIKey of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QYWKPNOKSVCBTG-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-3-36-22-12-13-23(24(17-22)37-4-2)27(33)25-26(19-6-5-7-21(32)16-19)31(29(35)28(25)34)15-14-18-8-10-20(30)11-9-18/h5-13,16-17,26,32-33H,3-4,14-15H2,1-2H3/b27-25-.
What are the key properties of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).