3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C27H24N2O5 — CID 46213069

IUPAC3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1
InChIInChI=1S/C27H24N2O5/c1-33-23-10-8-22(9-11-23)25(30)29-15-14-27(17-29,26(31)32)18-34-24-12-6-21(7-13-24)20-4-2-19(16-28)3-5-20/h2-13H,14-15,17-18H2,1H3,(H,31,32)
InChIKeyMDVYCLAYSVNYDS-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.23
Rot. Bonds7

About 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 46213069) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID46213069
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1
InChIInChI=1S/C27H24N2O5/c1-33-23-10-8-22(9-11-23)25(30)29-15-14-27(17-29,26(31)32)18-34-24-12-6-21(7-13-24)20-4-2-19(16-28)3-5-20/h2-13H,14-15,17-18H2,1H3,(H,31,32)
InChIKeyMDVYCLAYSVNYDS-UHFFFAOYSA-N
XLogP4.23
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 46213069) is 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MDVYCLAYSVNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-33-23-10-8-22(9-11-23)25(30)29-15-14-27(17-29,26(31)32)18-34-24-12-6-21(7-13-24)20-4-2-19(16-28)3-5-20/h2-13H,14-15,17-18H2,1H3,(H,31,32).
What are the key properties of 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46213069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).