(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione

C34H39NO6 — CID 108719749

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C34H39NO6/c1-7-39-25-12-10-11-22(19-25)21-35-30(23-13-15-24(16-14-23)34(4,5)6)29(32(37)33(35)38)31(36)27-18-17-26(40-8-2)20-28(27)41-9-3/h10-20,30,36H,7-9,21H2,1-6H3/b31-29-
InChIKeyWQADQNILENHJOD-YCNYHXFESA-N
MW557.69 g/mol
LogP6.80
Rot. Bonds10

About (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719749) has the molecular formula C34H39NO6 and a molecular weight of 557.69 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108719749
Molecular FormulaC34H39NO6
Molecular Weight557.69 g/mol
Exact Mass557.28
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C34H39NO6/c1-7-39-25-12-10-11-22(19-25)21-35-30(23-13-15-24(16-14-23)34(4,5)6)29(32(37)33(35)38)31(36)27-18-17-26(40-8-2)20-28(27)41-9-3/h10-20,30,36H,7-9,21H2,1-6H3/b31-29-
InChIKeyWQADQNILENHJOD-YCNYHXFESA-N
XLogP6.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.80
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

(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108719730
(4Z)-5-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719773
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719472
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719140
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716597
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108657203
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576672
(4E)-5-(4-tert-butylphenyl)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108719513
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689484
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719307
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719526
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584918

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108719749) is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is WQADQNILENHJOD-YCNYHXFESA-N. The full InChI is InChI=1S/C34H39NO6/c1-7-39-25-12-10-11-22(19-25)21-35-30(23-13-15-24(16-14-23)34(4,5)6)29(32(37)33(35)38)31(36)27-18-17-26(40-8-2)20-28(27)41-9-3/h10-20,30,36H,7-9,21H2,1-6H3/b31-29-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 557.69 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).