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

C27H26N2O4 — CID 3340489

IUPAC4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-17(2)19-7-9-20(10-8-19)24-23(25(30)21-5-4-6-22(15-21)33-3)26(31)27(32)29(24)16-18-11-13-28-14-12-18/h4-15,17,24,30H,16H2,1-3H3
InChIKeyBKEMYMXYUUWBPN-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.84
Rot. Bonds6

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3340489) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3340489
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-17(2)19-7-9-20(10-8-19)24-23(25(30)21-5-4-6-22(15-21)33-3)26(31)27(32)29(24)16-18-11-13-28-14-12-18/h4-15,17,24,30H,16H2,1-3H3
InChIKeyBKEMYMXYUUWBPN-UHFFFAOYSA-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

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600405
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 1319578
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634476
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695146
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108619585
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695071
5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336480
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600375
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3808998
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6121363

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 3340489) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BKEMYMXYUUWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17(2)19-7-9-20(10-8-19)24-23(25(30)21-5-4-6-22(15-21)33-3)26(31)27(32)29(24)16-18-11-13-28-14-12-18/h4-15,17,24,30H,16H2,1-3H3.
What are the key properties of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(3-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 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).