3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C25H23ClN2O5 — CID 67406290

IUPAC3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1C(=O)N1CCC(COc2ccc(-c3ccc(Cl)cc3)nc2)(C(=O)O)C1
InChIInChI=1S/C25H23ClN2O5/c1-32-22-5-3-2-4-20(22)23(29)28-13-12-25(15-28,24(30)31)16-33-19-10-11-21(27-14-19)17-6-8-18(26)9-7-17/h2-11,14H,12-13,15-16H2,1H3,(H,30,31)
InChIKeyUUAMAFWXTRITEN-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.41
Rot. Bonds7

About 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid

3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 67406290) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID67406290
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1C(=O)N1CCC(COc2ccc(-c3ccc(Cl)cc3)nc2)(C(=O)O)C1
InChIInChI=1S/C25H23ClN2O5/c1-32-22-5-3-2-4-20(22)23(29)28-13-12-25(15-28,24(30)31)16-33-19-10-11-21(27-14-19)17-6-8-18(26)9-7-17/h2-11,14H,12-13,15-16H2,1H3,(H,30,31)
InChIKeyUUAMAFWXTRITEN-UHFFFAOYSA-N
XLogP4.41
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 67406290) is 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1ccccc1C(=O)N1CCC(COc2ccc(-c3ccc(Cl)cc3)nc2)(C(=O)O)C1.
What is the InChIKey of 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UUAMAFWXTRITEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-32-22-5-3-2-4-20(22)23(29)28-13-12-25(15-28,24(30)31)16-33-19-10-11-21(27-14-19)17-6-8-18(26)9-7-17/h2-11,14H,12-13,15-16H2,1H3,(H,30,31).
What are the key properties of 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 466.92 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chlorophenyl)-3-pyridinyl]oxymethyl]-1-(2-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67406290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).