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

C25H28ClNO5 — CID 4633577

IUPAC4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2cccc(Cl)c2)c1
InChIInChI=1S/C25H28ClNO5/c1-3-4-14-32-20-11-6-9-18(16-20)23(28)21-22(17-8-5-10-19(26)15-17)27(12-7-13-31-2)25(30)24(21)29/h5-6,8-11,15-16,22,28H,3-4,7,12-14H2,1-2H3
InChIKeyUSHUVXYPMLILEB-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.98
Rot. Bonds10

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

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 4633577) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID4633577
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2cccc(Cl)c2)c1
InChIInChI=1S/C25H28ClNO5/c1-3-4-14-32-20-11-6-9-18(16-20)23(28)21-22(17-8-5-10-19(26)15-17)27(12-7-13-31-2)25(30)24(21)29/h5-6,8-11,15-16,22,28H,3-4,7,12-14H2,1-2H3
InChIKeyUSHUVXYPMLILEB-UHFFFAOYSA-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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170439
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169750
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595562
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4632945
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633291
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613551
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6170304
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4633451
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633287
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712721
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635510

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 4633577) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2cccc(Cl)c2)c1.
What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is USHUVXYPMLILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-3-4-14-32-20-11-6-9-18(16-20)23(28)21-22(17-8-5-10-19(26)15-17)27(12-7-13-31-2)25(30)24(21)29/h5-6,8-11,15-16,22,28H,3-4,7,12-14H2,1-2H3.
What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-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 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4633577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).