(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione

C28H27NO5 — CID 108614315

IUPAC(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccccc2OC)cc1C
InChIInChI=1S/C28H27NO5/c1-4-16-34-22-15-14-19(17-18(22)2)26(30)24-25(21-12-8-9-13-23(21)33-3)29(28(32)27(24)31)20-10-6-5-7-11-20/h5-15,17,25,30H,4,16H2,1-3H3/b26-24+
InChIKeyICEUCHNWRPBFPI-SHHOIMCASA-N
MW457.53 g/mol
LogP5.42
Rot. Bonds7

About (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108614315) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108614315
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccccc2OC)cc1C
InChIInChI=1S/C28H27NO5/c1-4-16-34-22-15-14-19(17-18(22)2)26(30)24-25(21-12-8-9-13-23(21)33-3)29(28(32)27(24)31)20-10-6-5-7-11-20/h5-15,17,25,30H,4,16H2,1-3H3/b26-24+
InChIKeyICEUCHNWRPBFPI-SHHOIMCASA-N
XLogP5.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.42
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

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667179
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667178
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612269
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667154
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616749
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667123
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108645017
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578730
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678557
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578650
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575526
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108614315) is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccccc2OC)cc1C.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is ICEUCHNWRPBFPI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-16-34-22-15-14-19(17-18(22)2)26(30)24-25(21-12-8-9-13-23(21)33-3)29(28(32)27(24)31)20-10-6-5-7-11-20/h5-15,17,25,30H,4,16H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108614315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).