(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C25H29NO5 — CID 7309497

IUPAC(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)19-11-9-17(10-12-19)21-20(22(28)18-7-5-4-6-8-18)23(29)24(30)26(21)13-15-31-16-14-27/h4-12,21,27-28H,13-16H2,1-3H3/t21-/m0/s1
InChIKeyNOZNHKRGHKLVHY-NRFANRHFSA-N
MW423.51 g/mol
LogP3.41
Rot. Bonds7

About (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 7309497) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID7309497
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)19-11-9-17(10-12-19)21-20(22(28)18-7-5-4-6-8-18)23(29)24(30)26(21)13-15-31-16-14-27/h4-12,21,27-28H,13-16H2,1-3H3/t21-/m0/s1
InChIKeyNOZNHKRGHKLVHY-NRFANRHFSA-N
XLogP3.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 11841995
5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4081419
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4520595
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 6177408
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108620740
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4605265
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7441508
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620693
(4E)-5-(4-ethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 6139946
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3623616
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6017152

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 7309497) is (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CC(C)(C)c1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCOCCO)cc1.
What is the InChIKey of (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is NOZNHKRGHKLVHY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)19-11-9-17(10-12-19)21-20(22(28)18-7-5-4-6-8-18)23(29)24(30)26(21)13-15-31-16-14-27/h4-12,21,27-28H,13-16H2,1-3H3/t21-/m0/s1.
What are the key properties of (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 7309497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).