(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C28H36N2O6 — CID 108611808

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(O)c2)cc1C(C)(C)C
InChIInChI=1S/C28H36N2O6/c1-8-36-21-11-10-18(15-19(21)28(2,3)4)25(32)23-24(17-9-12-22(35-7)20(31)16-17)30(14-13-29(5)6)27(34)26(23)33/h9-12,15-16,24,31-32H,8,13-14H2,1-7H3/b25-23-
InChIKeyKOUROBWWOJCKGC-BZZOAKBMSA-N
MW496.60 g/mol
LogP4.08
Rot. Bonds8

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108611808) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108611808
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(O)c2)cc1C(C)(C)C
InChIInChI=1S/C28H36N2O6/c1-8-36-21-11-10-18(15-19(21)28(2,3)4)25(32)23-24(17-9-12-22(35-7)20(31)16-17)30(14-13-29(5)6)27(34)26(23)33/h9-12,15-16,24,31-32H,8,13-14H2,1-7H3/b25-23-
InChIKeyKOUROBWWOJCKGC-BZZOAKBMSA-N
XLogP4.08
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634761
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702617
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703058
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631255
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596610
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108691113
(4E)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108620496
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6177203
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703066
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648249

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108611808) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC)c(O)c2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KOUROBWWOJCKGC-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-8-36-21-11-10-18(15-19(21)28(2,3)4)25(32)23-24(17-9-12-22(35-7)20(31)16-17)30(14-13-29(5)6)27(34)26(23)33/h9-12,15-16,24,31-32H,8,13-14H2,1-7H3/b25-23-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108611808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).