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

C27H24FNO5 — CID 71565560

IUPAC(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1
InChIInChI=1S/C27H24FNO5/c28-21-14-19-10-12-33-25(19)23(15-21)18-6-8-22(9-7-18)34-16-17-3-1-4-20(13-17)26(30)29-11-2-5-24(29)27(31)32/h1,3-4,6-9,13-15,24H,2,5,10-12,16H2,(H,31,32)/t24-/m0/s1
InChIKeyDBQYAZOONSYVRJ-DEOSSOPVSA-N
MW461.49 g/mol
LogP4.70
Rot. Bonds6

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

(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565560) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565560
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1
InChIInChI=1S/C27H24FNO5/c28-21-14-19-10-12-33-25(19)23(15-21)18-6-8-22(9-7-18)34-16-17-3-1-4-20(13-17)26(30)29-11-2-5-24(29)27(31)32/h1,3-4,6-9,13-15,24H,2,5,10-12,16H2,(H,31,32)/t24-/m0/s1
InChIKeyDBQYAZOONSYVRJ-DEOSSOPVSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.70
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-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565560) is (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBQYAZOONSYVRJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FNO5/c28-21-14-19-10-12-33-25(19)23(15-21)18-6-8-22(9-7-18)34-16-17-3-1-4-20(13-17)26(30)29-11-2-5-24(29)27(31)32/h1,3-4,6-9,13-15,24H,2,5,10-12,16H2,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 4.70, 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-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).