(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O4 — CID 1319578

IUPAC(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H26N2O4/c1-17(2)19-4-6-20(7-5-19)24-23(25(30)21-8-10-22(33-3)11-9-21)26(31)27(32)29(24)16-18-12-14-28-15-13-18/h4-15,17,24,30H,16H2,1-3H3/t24-/m0/s1
InChIKeyRYWHKTYMJLACQR-DEOSSOPVSA-N
MW442.52 g/mol
LogP4.84
Rot. Bonds6

About (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1319578) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1319578
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H26N2O4/c1-17(2)19-4-6-20(7-5-19)24-23(25(30)21-8-10-22(33-3)11-9-21)26(31)27(32)29(24)16-18-12-14-28-15-13-18/h4-15,17,24,30H,16H2,1-3H3/t24-/m0/s1
InChIKeyRYWHKTYMJLACQR-DEOSSOPVSA-N
XLogP4.84
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.84
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

5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 4167939
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3340489
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73263931
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594127
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3808998
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599308
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576675
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695146
(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600408
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108643983
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108602375
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643899

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 1319578) is (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RYWHKTYMJLACQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17(2)19-4-6-20(7-5-19)24-23(25(30)21-8-10-22(33-3)11-9-21)26(31)27(32)29(24)16-18-12-14-28-15-13-18/h4-15,17,24,30H,16H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1319578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).