(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C25H28ClNO5 — CID 18811622

IUPAC(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H28ClNO5/c1-3-4-16-32-20-12-8-18(9-13-20)23(28)21-22(17-6-10-19(26)11-7-17)27(14-5-15-31-2)25(30)24(21)29/h6-13,22,28H,3-5,14-16H2,1-2H3/b23-21+
InChIKeyLDVFAVBETBTHJL-XTQSDGFTSA-N
MW457.95 g/mol
LogP4.98
Rot. Bonds10

About (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 18811622) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID18811622
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H28ClNO5/c1-3-4-16-32-20-12-8-18(9-13-20)23(28)21-22(17-6-10-19(26)11-7-17)27(14-5-15-31-2)25(30)24(21)29/h6-13,22,28H,3-5,14-16H2,1-2H3/b23-21+
InChIKeyLDVFAVBETBTHJL-XTQSDGFTSA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3646308
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617469
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 664934
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6113917
2-[4-[3-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 2926217
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635442
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649540
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 18811622) is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is LDVFAVBETBTHJL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-3-4-16-32-20-12-8-18(9-13-20)23(28)21-22(17-6-10-19(26)11-7-17)27(14-5-15-31-2)25(30)24(21)29/h6-13,22,28H,3-5,14-16H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 457.95 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).