5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid

C25H23Cl2NO6 — CID 22737049

IUPAC5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cc3ccccc3o2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2NO6/c1-13(2)11-25(24(32)33)12-16(23(30)31)21(20-10-14-5-3-4-6-19(14)34-20)28(25)22(29)15-7-8-17(26)18(27)9-15/h3-10,13,16,21H,11-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyRJJSWWRSKYBTIF-UHFFFAOYSA-N
MW504.37 g/mol
LogP5.90
Rot. Bonds6

About 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid

5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737049) has the molecular formula C25H23Cl2NO6 and a molecular weight of 504.37 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID22737049
Molecular FormulaC25H23Cl2NO6
Molecular Weight504.37 g/mol
Exact Mass503.09
IUPAC Name5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cc3ccccc3o2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2NO6/c1-13(2)11-25(24(32)33)12-16(23(30)31)21(20-10-14-5-3-4-6-19(14)34-20)28(25)22(29)15-7-8-17(26)18(27)9-15/h3-10,13,16,21H,11-12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyRJJSWWRSKYBTIF-UHFFFAOYSA-N
XLogP5.90
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid (CID 22737049) is 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid is CC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cc3ccccc3o2)N1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is RJJSWWRSKYBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO6/c1-13(2)11-25(24(32)33)12-16(23(30)31)21(20-10-14-5-3-4-6-19(14)34-20)28(25)22(29)15-7-8-17(26)18(27)9-15/h3-10,13,16,21H,11-12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 504.37 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-1-(3,4-dichlorobenzoyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).