(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C27H25NO3 — CID 7421441

IUPAC(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO3/c1-18-8-12-21(13-9-18)24-23(25(29)22-14-10-19(2)11-15-22)26(30)27(31)28(24)17-16-20-6-4-3-5-7-20/h3-15,24,29H,16-17H2,1-2H3/t24-/m0/s1
InChIKeyKFQGWHJLLWLUSI-DEOSSOPVSA-N
MW411.50 g/mol
LogP4.97
Rot. Bonds5

About (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 7421441) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID7421441
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25NO3/c1-18-8-12-21(13-9-18)24-23(25(29)22-14-10-19(2)11-15-22)26(30)27(31)28(24)17-16-20-6-4-3-5-7-20/h3-15,24,29H,16-17H2,1-2H3/t24-/m0/s1
InChIKeyKFQGWHJLLWLUSI-DEOSSOPVSA-N
XLogP4.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98322886
5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3398018
(4E,5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98166331
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382501
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 939792
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441
1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3465363
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6996380
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3396333
3-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98512563
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337920

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 7421441) is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is KFQGWHJLLWLUSI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18-8-12-21(13-9-18)24-23(25(29)22-14-10-19(2)11-15-22)26(30)27(31)28(24)17-16-20-6-4-3-5-7-20/h3-15,24,29H,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 411.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7421441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).