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

C31H32ClNO5 — CID 108695867

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2cccc(O)c2)cc1C(C)(C)C
InChIInChI=1S/C31H32ClNO5/c1-5-38-25-14-11-21(18-24(25)31(2,3)4)28(35)26-27(20-7-6-8-23(34)17-20)33(30(37)29(26)36)16-15-19-9-12-22(32)13-10-19/h6-14,17-18,27,34-35H,5,15-16H2,1-4H3/b28-26-
InChIKeyNHAACQGKAWUWTB-SGEDCAFJSA-N
MW534.05 g/mol
LogP6.41
Rot. Bonds7

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

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108695867) has the molecular formula C31H32ClNO5 and a molecular weight of 534.05 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108695867
Molecular FormulaC31H32ClNO5
Molecular Weight534.05 g/mol
Exact Mass533.20
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2cccc(O)c2)cc1C(C)(C)C
InChIInChI=1S/C31H32ClNO5/c1-5-38-25-14-11-21(18-24(25)31(2,3)4)28(35)26-27(20-7-6-8-23(34)17-20)33(30(37)29(26)36)16-15-19-9-12-22(32)13-10-19/h6-14,17-18,27,34-35H,5,15-16H2,1-4H3/b28-26-
InChIKeyNHAACQGKAWUWTB-SGEDCAFJSA-N
XLogP6.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 56.41
H-Bond Donors ≤ 52
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

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108695894
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108695879
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647756
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647414
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636705
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681691
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605379
(4Z)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640433
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640596
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720851
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646919
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-hydroxypropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664948

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108695867) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(Cl)cc3)C2c2cccc(O)c2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NHAACQGKAWUWTB-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32ClNO5/c1-5-38-25-14-11-21(18-24(25)31(2,3)4)28(35)26-27(20-7-6-8-23(34)17-20)33(30(37)29(26)36)16-15-19-9-12-22(32)13-10-19/h6-14,17-18,27,34-35H,5,15-16H2,1-4H3/b28-26-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 534.05 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).