(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108597639

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3OC)C2c2ccccc2)c1
InChIInChI=1S/C31H33NO5/c1-6-17-37-23-14-10-13-22(19-23)32-27(20-11-8-7-9-12-20)26(29(34)30(32)35)28(33)24-18-21(31(2,3)4)15-16-25(24)36-5/h7-16,18-19,27,33H,6,17H2,1-5H3/b28-26+
InChIKeyWXXDFFGVSUSQHT-BYCLXTJYSA-N
MW499.61 g/mol
LogP6.41
Rot. Bonds7

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108597639) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108597639
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3OC)C2c2ccccc2)c1
InChIInChI=1S/C31H33NO5/c1-6-17-37-23-14-10-13-22(19-23)32-27(20-11-8-7-9-12-20)26(29(34)30(32)35)28(33)24-18-21(31(2,3)4)15-16-25(24)36-5/h7-16,18-19,27,33H,6,17H2,1-5H3/b28-26+
InChIKeyWXXDFFGVSUSQHT-BYCLXTJYSA-N
XLogP6.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.41
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108596013
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712527
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583591
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717034
(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682817
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588806
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670683
methyl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598593
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666250
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616687
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606080

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108597639) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3OC)C2c2ccccc2)c1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WXXDFFGVSUSQHT-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-6-17-37-23-14-10-13-22(19-23)32-27(20-11-8-7-9-12-20)26(29(34)30(32)35)28(33)24-18-21(31(2,3)4)15-16-25(24)36-5/h7-16,18-19,27,33H,6,17H2,1-5H3/b28-26+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108597639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).