(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione

C28H35BrN2O4 — CID 108691503

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35BrN2O4/c1-7-30(8-2)15-16-31-24(18-9-12-20(13-10-18)28(3,4)5)23(26(33)27(31)34)25(32)19-11-14-22(35-6)21(29)17-19/h9-14,17,24,32H,7-8,15-16H2,1-6H3/b25-23-
InChIKeyVHXBEOGLUGQYGU-BZZOAKBMSA-N
MW543.50 g/mol
LogP5.52
Rot. Bonds8

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 108691503) has the molecular formula C28H35BrN2O4 and a molecular weight of 543.50 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID108691503
Molecular FormulaC28H35BrN2O4
Molecular Weight543.50 g/mol
Exact Mass542.18
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35BrN2O4/c1-7-30(8-2)15-16-31-24(18-9-12-20(13-10-18)28(3,4)5)23(26(33)27(31)34)25(32)19-11-14-22(35-6)21(29)17-19/h9-14,17,24,32H,7-8,15-16H2,1-6H3/b25-23-
InChIKeyVHXBEOGLUGQYGU-BZZOAKBMSA-N
XLogP5.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 55.52
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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620894
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702726
(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108691491
5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3989469
(4E)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164278
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634979
(4E,5R)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98317812
(4Z)-1-butyl-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108620741
(4Z)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108691482
methyl 4-[(2R)-1-[2-(diethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27302447
(5R)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1083245

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (CID 108691503) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is VHXBEOGLUGQYGU-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H35BrN2O4/c1-7-30(8-2)15-16-31-24(18-9-12-20(13-10-18)28(3,4)5)23(26(33)27(31)34)25(32)19-11-14-22(35-6)21(29)17-19/h9-14,17,24,32H,7-8,15-16H2,1-6H3/b25-23-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 543.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108691503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).