(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C31H32ClNO6 — CID 108718266

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H32ClNO6/c1-7-39-21-14-12-20(13-15-21)33-27(18-8-10-19(11-9-18)31(2,3)4)26(29(35)30(33)36)28(34)22-16-25(38-6)23(32)17-24(22)37-5/h8-17,27,34H,7H2,1-6H3/b28-26+
InChIKeyULJCILJHALMORR-BYCLXTJYSA-N
MW550.05 g/mol
LogP6.68
Rot. Bonds7

About (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718266) has the molecular formula C31H32ClNO6 and a molecular weight of 550.05 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108718266
Molecular FormulaC31H32ClNO6
Molecular Weight550.05 g/mol
Exact Mass549.19
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H32ClNO6/c1-7-39-21-14-12-20(13-15-21)33-27(18-8-10-19(11-9-18)31(2,3)4)26(29(35)30(33)36)28(34)22-16-25(38-6)23(32)17-24(22)37-5/h8-17,27,34H,7H2,1-6H3/b28-26+
InChIKeyULJCILJHALMORR-BYCLXTJYSA-N
XLogP6.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.05
LogP ≤ 56.68
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'}

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Related Compounds

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678857
(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670776
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108718261
2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718352
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674868
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670771
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674904
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665301
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575913
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108717402
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,3-dione
CID 108718776

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108718266) is (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ULJCILJHALMORR-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H32ClNO6/c1-7-39-21-14-12-20(13-15-21)33-27(18-8-10-19(11-9-18)31(2,3)4)26(29(35)30(33)36)28(34)22-16-25(38-6)23(32)17-24(22)37-5/h8-17,27,34H,7H2,1-6H3/b28-26+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 550.05 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).