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

C29H25F2NO6 — CID 71565773

IUPAC(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2o1
InChIInChI=1S/C29H25F2NO6/c1-36-16-21-13-23-26(31)24(30)14-22(27(23)38-21)18-7-9-20(10-8-18)37-15-17-4-2-5-19(12-17)28(33)32-11-3-6-25(32)29(34)35/h2,4-5,7-10,12-14,25H,3,6,11,15-16H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyWQTKTRGQLDRVSL-VWLOTQADSA-N
MW521.52 g/mol
LogP5.79
Rot. Bonds8

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

(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565773) has the molecular formula C29H25F2NO6 and a molecular weight of 521.52 g/mol. Its IUPAC name is (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565773
Molecular FormulaC29H25F2NO6
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2o1
InChIInChI=1S/C29H25F2NO6/c1-36-16-21-13-23-26(31)24(30)14-22(27(23)38-21)18-7-9-20(10-8-18)37-15-17-4-2-5-19(12-17)28(33)32-11-3-6-25(32)29(34)35/h2,4-5,7-10,12-14,25H,3,6,11,15-16H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyWQTKTRGQLDRVSL-VWLOTQADSA-N
XLogP5.79
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-1-(dibenzofuran-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-fluoropyrrolidin-2-one
CID 89789751
RO3244794
CID 10204312
{(2S)-1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]pyrrolidin-2-yl}methanol
CID 23723343
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
{[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-benzoyl]-methyl-amino}-acetic acid
CID 52933306
Methyl 3-fluoro-4-[[4-(4-methoxydibenzofuran-1-yl)-2-oxopyrrolidin-1-yl]methyl]benzoate
CID 54576233
(3R,5S)-1-(dibenzofuran-2-ylmethyl)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 89789762
(3S,5S)-1-(dibenzofuran-2-ylmethyl)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)pyrrolidin-2-one
CID 89789778
(3R,5S)-1-(dibenzofuran-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 89789843
Acetic acid {hydroxy-[1-(2-phenyl-benzofuran-5-yl)-ethyl]-carbamoyl}-methyl ester
CID 10360704
N-(3-hydroxy-3-phenylpropyl)-N,3,5-trimethyl-1-benzofuran-2-carboxamide
CID 23723492
(3R)-1-(dibenzofuran-2-ylmethyl)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 118731957

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565773) is (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is COCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2o1.
What is the InChIKey of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WQTKTRGQLDRVSL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25F2NO6/c1-36-16-21-13-23-26(31)24(30)14-22(27(23)38-21)18-7-9-20(10-8-18)37-15-17-4-2-5-19(12-17)28(33)32-11-3-6-25(32)29(34)35/h2,4-5,7-10,12-14,25H,3,6,11,15-16H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 521.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzofuran-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).