5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid

C28H24ClN3O6 — CID 22737071

IUPAC5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid
SMILESCc1ccccc1C(=O)N1C(c2ccc(-c3ccc(Cl)cc3)o2)C(C(=O)O)CC1(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C28H24ClN3O6/c1-16-4-2-3-5-20(16)25(33)32-24(23-11-10-22(38-23)17-6-8-18(29)9-7-17)21(26(34)35)13-28(32,27(36)37)12-19-14-30-15-31-19/h2-11,14-15,21,24H,12-13H2,1H3,(H,30,31)(H,34,35)(H,36,37)
InChIKeyOKKJTNJSLJFFIA-UHFFFAOYSA-N
MW533.97 g/mol
LogP4.99
Rot. Bonds7

About 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid

5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737071) has the molecular formula C28H24ClN3O6 and a molecular weight of 533.97 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID22737071
Molecular FormulaC28H24ClN3O6
Molecular Weight533.97 g/mol
Exact Mass533.14
IUPAC Name5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid
SMILESCc1ccccc1C(=O)N1C(c2ccc(-c3ccc(Cl)cc3)o2)C(C(=O)O)CC1(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C28H24ClN3O6/c1-16-4-2-3-5-20(16)25(33)32-24(23-11-10-22(38-23)17-6-8-18(29)9-7-17)21(26(34)35)13-28(32,27(36)37)12-19-14-30-15-31-19/h2-11,14-15,21,24H,12-13H2,1H3,(H,30,31)(H,34,35)(H,36,37)
InChIKeyOKKJTNJSLJFFIA-UHFFFAOYSA-N
XLogP4.99
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.97
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid (CID 22737071) is 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid is Cc1ccccc1C(=O)N1C(c2ccc(-c3ccc(Cl)cc3)o2)C(C(=O)O)CC1(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is OKKJTNJSLJFFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O6/c1-16-4-2-3-5-20(16)25(33)32-24(23-11-10-22(38-23)17-6-8-18(29)9-7-17)21(26(34)35)13-28(32,27(36)37)12-19-14-30-15-31-19/h2-11,14-15,21,24H,12-13H2,1H3,(H,30,31)(H,34,35)(H,36,37).
What are the key properties of 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid?
5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 533.97 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)furan-2-yl]-2-(1H-imidazol-5-ylmethyl)-1-(2-methylbenzoyl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).