5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione

C27H27N3O6 — CID 91896322

IUPAC5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O
InChIInChI=1S/C27H27N3O6/c1-16-12-19-13-18(5-7-21(19)36-16)25(32)23-24(17-4-6-20(31)22(14-17)35-2)30(27(34)26(23)33)10-3-9-29-11-8-28-15-29/h4-8,11,13-16,23-24,31H,3,9-10,12H2,1-2H3
InChIKeyRZVJABJDRTYYII-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.96
Rot. Bonds8

About 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione

5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione (PubChem CID 91896322) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione
PubChem CID91896322
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O
InChIInChI=1S/C27H27N3O6/c1-16-12-19-13-18(5-7-21(19)36-16)25(32)23-24(17-4-6-20(31)22(14-17)35-2)30(27(34)26(23)33)10-3-9-29-11-8-28-15-29/h4-8,11,13-16,23-24,31H,3,9-10,12H2,1-2H3
InChIKeyRZVJABJDRTYYII-UHFFFAOYSA-N
XLogP2.96
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 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) is 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione is COc1cc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is RZVJABJDRTYYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-16-12-19-13-18(5-7-21(19)36-16)25(32)23-24(17-4-6-20(31)22(14-17)35-2)30(27(34)26(23)33)10-3-9-29-11-8-28-15-29/h4-8,11,13-16,23-24,31H,3,9-10,12H2,1-2H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione?
5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 489.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).