(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C29H36N2O5 — CID 6560088

IUPAC(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C29H36N2O5/c1-19-18-22(35-5)10-11-23(19)26(32)24-25(20-6-8-21(9-7-20)29(2,3)4)31(28(34)27(24)33)13-12-30-14-16-36-17-15-30/h6-11,18,25,32H,12-17H2,1-5H3/b26-24+/t25-/m0/s1
InChIKeyUGVHWSKEPHPCOR-IUKMQXEJSA-N
MW492.62 g/mol
LogP4.06
Rot. Bonds6

About (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6560088) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID6560088
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C29H36N2O5/c1-19-18-22(35-5)10-11-23(19)26(32)24-25(20-6-8-21(9-7-20)29(2,3)4)31(28(34)27(24)33)13-12-30-14-16-36-17-15-30/h6-11,18,25,32H,12-17H2,1-5H3/b26-24+/t25-/m0/s1
InChIKeyUGVHWSKEPHPCOR-IUKMQXEJSA-N
XLogP4.06
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.06
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

(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161740
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1161604
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147706
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557981
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 980652
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5437279
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447991
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5448007
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40838109
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 98353758
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837081
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3147722

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6560088) is (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is UGVHWSKEPHPCOR-IUKMQXEJSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19-18-22(35-5)10-11-23(19)26(32)24-25(20-6-8-21(9-7-20)29(2,3)4)31(28(34)27(24)33)13-12-30-14-16-36-17-15-30/h6-11,18,25,32H,12-17H2,1-5H3/b26-24+/t25-/m0/s1.
What are the key properties of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 492.62 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6560088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).