(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C34H32N2O4 — CID 108589479

IUPAC(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccccn2)cc1
InChIInChI=1S/C34H32N2O4/c1-3-4-10-24-14-17-27(18-15-24)36-31(28-13-8-9-20-35-28)30(33(38)34(36)39)32(37)26-16-19-29(23(2)21-26)40-22-25-11-6-5-7-12-25/h5-9,11-21,31,37H,3-4,10,22H2,1-2H3/b32-30-
InChIKeyGHKRWWPASUHEFT-GCUVURNUSA-N
MW532.64 g/mol
LogP6.94
Rot. Bonds9

About (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589479) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589479
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccccn2)cc1
InChIInChI=1S/C34H32N2O4/c1-3-4-10-24-14-17-27(18-15-24)36-31(28-13-8-9-20-35-28)30(33(38)34(36)39)32(37)26-16-19-29(23(2)21-26)40-22-25-11-6-5-7-12-25/h5-9,11-21,31,37H,3-4,10,22H2,1-2H3/b32-30-
InChIKeyGHKRWWPASUHEFT-GCUVURNUSA-N
XLogP6.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.94
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

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626910
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590000
(4Z)-1-(4-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589413
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626210
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628071
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589410
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626474
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626649
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589446
(4E)-1-(4-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589430
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589447
ethyl 2-[4-[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108672299

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589479) is (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccccn2)cc1.
What is the InChIKey of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is GHKRWWPASUHEFT-GCUVURNUSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-3-4-10-24-14-17-27(18-15-24)36-31(28-13-8-9-20-35-28)30(33(38)34(36)39)32(37)26-16-19-29(23(2)21-26)40-22-25-11-6-5-7-12-25/h5-9,11-21,31,37H,3-4,10,22H2,1-2H3/b32-30-.
What are the key properties of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 532.64 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).