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

C28H23F2NO5 — CID 90384303

IUPAC(2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1coc2c(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)cc(F)c(F)c12
InChIInChI=1S/C28H23F2NO5/c1-16-14-36-26-21(13-22(29)25(30)24(16)26)18-7-9-20(10-8-18)35-15-17-4-2-5-19(12-17)27(32)31-11-3-6-23(31)28(33)34/h2,4-5,7-10,12-14,23H,3,6,11,15H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyYPBLTVXKGYWEMV-QHCPKHFHSA-N
MW491.49 g/mol
LogP5.95
Rot. Bonds6

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

(2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90384303) has the molecular formula C28H23F2NO5 and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90384303
Molecular FormulaC28H23F2NO5
Molecular Weight491.49 g/mol
Exact Mass491.15
IUPAC Name(2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1coc2c(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)cc(F)c(F)c12
InChIInChI=1S/C28H23F2NO5/c1-16-14-36-26-21(13-22(29)25(30)24(16)26)18-7-9-20(10-8-18)35-15-17-4-2-5-19(12-17)27(32)31-11-3-6-23(31)28(33)34/h2,4-5,7-10,12-14,23H,3,6,11,15H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeyYPBLTVXKGYWEMV-QHCPKHFHSA-N
XLogP5.95
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.95
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-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90384303) is (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1coc2c(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)cc(F)c(F)c12.
What is the InChIKey of (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YPBLTVXKGYWEMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23F2NO5/c1-16-14-36-26-21(13-22(29)25(30)24(16)26)18-7-9-20(10-8-18)35-15-17-4-2-5-19(12-17)27(32)31-11-3-6-23(31)28(33)34/h2,4-5,7-10,12-14,23H,3,6,11,15H2,1H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.49 g/mol, XLogP of 5.95, 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-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).