(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C24H25N3O5 — CID 40884287

IUPAC(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1
InChIInChI=1S/C24H25N3O5/c1-3-31-18-7-4-6-17(14-18)22(28)20-21(19-9-8-16(2)32-19)27(24(30)23(20)29)12-5-11-26-13-10-25-15-26/h4,6-10,13-15,21,28H,3,5,11-12H2,1-2H3/t21-/m1/s1
InChIKeyAOVMAYHWJMMJLI-OAQYLSRUSA-N
MW435.48 g/mol
LogP3.70
Rot. Bonds8

About (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 40884287) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID40884287
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1
InChIInChI=1S/C24H25N3O5/c1-3-31-18-7-4-6-17(14-18)22(28)20-21(19-9-8-16(2)32-19)27(24(30)23(20)29)12-5-11-26-13-10-25-15-26/h4,6-10,13-15,21,28H,3,5,11-12H2,1-2H3/t21-/m1/s1
InChIKeyAOVMAYHWJMMJLI-OAQYLSRUSA-N
XLogP3.70
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082508
5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3359856
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3359780
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6168027
5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3356657
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3365905
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660671
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3364371
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660534
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98387126
(4Z)-1-butyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660503
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6279788

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 40884287) is (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1.
What is the InChIKey of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is AOVMAYHWJMMJLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-31-18-7-4-6-17(14-18)22(28)20-21(19-9-8-16(2)32-19)27(24(30)23(20)29)12-5-11-26-13-10-25-15-26/h4,6-10,13-15,21,28H,3,5,11-12H2,1-2H3/t21-/m1/s1.
What are the key properties of (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 435.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40884287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).