5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C25H22ClN3O5 — CID 4750188

IUPAC5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)C1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22ClN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,21-22H,1,9-10,12-13H2
InChIKeyXMBUFRPLZUAOAA-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.35
Rot. Bonds7

About 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4750188) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID4750188
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)C1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H22ClN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,21-22H,1,9-10,12-13H2
InChIKeyXMBUFRPLZUAOAA-UHFFFAOYSA-N
XLogP3.35
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572271
5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 91896302
5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4047943
(5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41080636
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754207
(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6115949
5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione
CID 91896322
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6292671
methyl 4-[(2R,3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98325937
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98380469
5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756778
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1305568

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 4750188) is 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)C1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is XMBUFRPLZUAOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,21-22H,1,9-10,12-13H2.
What are the key properties of 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 479.92 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4750188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).