(2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H23NO5 — CID 71565629

IUPAC(2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc4occc4c3)cc2)c1
InChIInChI=1S/C27H23NO5/c29-26(28-13-2-5-24(28)27(30)31)22-4-1-3-18(15-22)17-33-23-9-6-19(7-10-23)20-8-11-25-21(16-20)12-14-32-25/h1,3-4,6-12,14-16,24H,2,5,13,17H2,(H,30,31)/t24-/m0/s1
InChIKeyOJGJZCNXERLJPI-DEOSSOPVSA-N
MW441.48 g/mol
LogP5.37
Rot. Bonds6

About (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565629) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565629
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name(2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc4occc4c3)cc2)c1
InChIInChI=1S/C27H23NO5/c29-26(28-13-2-5-24(28)27(30)31)22-4-1-3-18(15-22)17-33-23-9-6-19(7-10-23)20-8-11-25-21(16-20)12-14-32-25/h1,3-4,6-12,14-16,24H,2,5,13,17H2,(H,30,31)/t24-/m0/s1
InChIKeyOJGJZCNXERLJPI-DEOSSOPVSA-N
XLogP5.37
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565629) is (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3ccc4occc4c3)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OJGJZCNXERLJPI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23NO5/c29-26(28-13-2-5-24(28)27(30)31)22-4-1-3-18(15-22)17-33-23-9-6-19(7-10-23)20-8-11-25-21(16-20)12-14-32-25/h1,3-4,6-12,14-16,24H,2,5,13,17H2,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).