(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H25F2NO6 — CID 90384205

IUPAC(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)COc1cc(-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)cc(F)c1F
InChIInChI=1S/C28H25F2NO6/c1-17(32)15-37-25-14-21(13-23(29)26(25)30)19-7-9-22(10-8-19)36-16-18-4-2-5-20(12-18)27(33)31-11-3-6-24(31)28(34)35/h2,4-5,7-10,12-14,24H,3,6,11,15-16H2,1H3,(H,34,35)/t24-/m0/s1
InChIKeyKTQYESNXFAWHDU-DEOSSOPVSA-N
MW509.51 g/mol
LogP4.87
Rot. Bonds9

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

(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90384205) has the molecular formula C28H25F2NO6 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90384205
Molecular FormulaC28H25F2NO6
Molecular Weight509.51 g/mol
Exact Mass509.16
IUPAC Name(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)COc1cc(-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)cc(F)c1F
InChIInChI=1S/C28H25F2NO6/c1-17(32)15-37-25-14-21(13-23(29)26(25)30)19-7-9-22(10-8-19)36-16-18-4-2-5-20(12-18)27(33)31-11-3-6-24(31)28(34)35/h2,4-5,7-10,12-14,24H,3,6,11,15-16H2,1H3,(H,34,35)/t24-/m0/s1
InChIKeyKTQYESNXFAWHDU-DEOSSOPVSA-N
XLogP4.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90384205) is (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is CC(=O)COc1cc(-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)cc(F)c1F.
What is the InChIKey of (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KTQYESNXFAWHDU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F2NO6/c1-17(32)15-37-25-14-21(13-23(29)26(25)30)19-7-9-22(10-8-19)36-16-18-4-2-5-20(12-18)27(33)31-11-3-6-24(31)28(34)35/h2,4-5,7-10,12-14,24H,3,6,11,15-16H2,1H3,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 509.51 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-[3,4-difluoro-5-(2-oxopropoxy)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90384205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).