(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C32H35NO5 — CID 108717034

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3C)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H35NO5/c1-7-17-38-25-10-8-9-23(19-25)33-28(21-11-13-22(14-12-21)32(3,4)5)27(30(35)31(33)36)29(34)26-16-15-24(37-6)18-20(26)2/h8-16,18-19,28,34H,7,17H2,1-6H3/b29-27-
InChIKeyJUJKLHZEHNDOFQ-OHYPFYFLSA-N
MW513.63 g/mol
LogP6.72
Rot. Bonds7

About (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108717034) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108717034
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3C)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H35NO5/c1-7-17-38-25-10-8-9-23(19-25)33-28(21-11-13-22(14-12-21)32(3,4)5)27(30(35)31(33)36)29(34)26-16-15-24(37-6)18-20(26)2/h8-16,18-19,28,34H,7,17H2,1-6H3/b29-27-
InChIKeyJUJKLHZEHNDOFQ-OHYPFYFLSA-N
XLogP6.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.72
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-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717089
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675182
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717095
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597639
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718772
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670696
(4E)-5-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717134
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670683
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666178
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108718511
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682791
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675125

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108717034) is (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3C)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JUJKLHZEHNDOFQ-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H35NO5/c1-7-17-38-25-10-8-9-23(19-25)33-28(21-11-13-22(14-12-21)32(3,4)5)27(30(35)31(33)36)29(34)26-16-15-24(37-6)18-20(26)2/h8-16,18-19,28,34H,7,17H2,1-6H3/b29-27-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108717034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).