(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H21F2NO5 — CID 71565843

IUPAC(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc4ccoc4c(F)c3F)cc2)c1
InChIInChI=1S/C27H21F2NO5/c28-23-21(14-18-10-12-34-25(18)24(23)29)17-6-8-20(9-7-17)35-15-16-3-1-4-19(13-16)26(31)30-11-2-5-22(30)27(32)33/h1,3-4,6-10,12-14,22H,2,5,11,15H2,(H,32,33)/t22-/m0/s1
InChIKeyZRLIRMOBTNFYOK-QFIPXVFZSA-N
MW477.46 g/mol
LogP5.65
Rot. Bonds6

About (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565843) has the molecular formula C27H21F2NO5 and a molecular weight of 477.46 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565843
Molecular FormulaC27H21F2NO5
Molecular Weight477.46 g/mol
Exact Mass477.14
IUPAC Name(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc4ccoc4c(F)c3F)cc2)c1
InChIInChI=1S/C27H21F2NO5/c28-23-21(14-18-10-12-34-25(18)24(23)29)17-6-8-20(9-7-17)35-15-16-3-1-4-19(13-16)26(31)30-11-2-5-22(30)27(32)33/h1,3-4,6-10,12-14,22H,2,5,11,15H2,(H,32,33)/t22-/m0/s1
InChIKeyZRLIRMOBTNFYOK-QFIPXVFZSA-N
XLogP5.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.65
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-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565843) is (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc4ccoc4c(F)c3F)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZRLIRMOBTNFYOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21F2NO5/c28-23-21(14-18-10-12-34-25(18)24(23)29)17-6-8-20(9-7-17)35-15-16-3-1-4-19(13-16)26(31)30-11-2-5-22(30)27(32)33/h1,3-4,6-10,12-14,22H,2,5,11,15H2,(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 477.46 g/mol, XLogP of 5.65, 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-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).