(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H26N2O5 — CID 108625720

IUPAC(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2ccccn2)cc1C(C)(C)C
InChIInChI=1S/C27H26N2O5/c1-27(2,3)17-15-16(12-13-21(17)34-4)24(31)22-23(18-9-7-8-14-28-18)29(26(33)25(22)32)19-10-5-6-11-20(19)30/h5-15,23,30-31H,1-4H3/b24-22-
InChIKeyZMNZALMFGUJJLL-GYHWCHFESA-N
MW458.51 g/mol
LogP4.72
Rot. Bonds4

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625720) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625720
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2ccccn2)cc1C(C)(C)C
InChIInChI=1S/C27H26N2O5/c1-27(2,3)17-15-16(12-13-21(17)34-4)24(31)22-23(18-9-7-8-14-28-18)29(26(33)25(22)32)19-10-5-6-11-20(19)30/h5-15,23,30-31H,1-4H3/b24-22-
InChIKeyZMNZALMFGUJJLL-GYHWCHFESA-N
XLogP4.72
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.72
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)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625775
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626937
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588810
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711959
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638412
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626170
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723870
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625737
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626539

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625720) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2ccccn2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZMNZALMFGUJJLL-GYHWCHFESA-N. The full InChI is InChI=1S/C27H26N2O5/c1-27(2,3)17-15-16(12-13-21(17)34-4)24(31)22-23(18-9-7-8-14-28-18)29(26(33)25(22)32)19-10-5-6-11-20(19)30/h5-15,23,30-31H,1-4H3/b24-22-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).