(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H31NO5 — CID 108618330

IUPAC(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(C)c1
InChIInChI=1S/C26H31NO5/c1-16-8-7-9-17(14-16)22-21(24(29)25(30)27(22)12-13-31-5)23(28)18-10-11-20(32-6)19(15-18)26(2,3)4/h7-11,14-15,22,28H,12-13H2,1-6H3/b23-21-
InChIKeyRCZHPVXMTPYAGL-LNVKXUELSA-N
MW437.54 g/mol
LogP4.37
Rot. Bonds6

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108618330) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108618330
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(C)c1
InChIInChI=1S/C26H31NO5/c1-16-8-7-9-17(14-16)22-21(24(29)25(30)27(22)12-13-31-5)23(28)18-10-11-20(32-6)19(15-18)26(2,3)4/h7-11,14-15,22,28H,12-13H2,1-6H3/b23-21-
InChIKeyRCZHPVXMTPYAGL-LNVKXUELSA-N
XLogP4.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.37
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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621433
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613549
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602469
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641096
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611903
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618356
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108648746
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648249
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664531
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584813
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7182946
[3-[(3E)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663687

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108618330) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(C)c1.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RCZHPVXMTPYAGL-LNVKXUELSA-N. The full InChI is InChI=1S/C26H31NO5/c1-16-8-7-9-17(14-16)22-21(24(29)25(30)27(22)12-13-31-5)23(28)18-10-11-20(32-6)19(15-18)26(2,3)4/h7-11,14-15,22,28H,12-13H2,1-6H3/b23-21-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).