(2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid

C26H23F2NO5 — CID 58293945

IUPAC(2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3C(=O)CC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C26H23F2NO5/c1-33-24-13-22(28)21(27)12-20(24)18-5-7-19(8-6-18)34-15-17-4-2-3-16(11-17)14-29-23(26(31)32)9-10-25(29)30/h2-8,11-13,23H,9-10,14-15H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeySSAOQHFAIIDNFH-QHCPKHFHSA-N
MW467.47 g/mol
LogP4.80
Rot. Bonds8

About (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 58293945) has the molecular formula C26H23F2NO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID58293945
Molecular FormulaC26H23F2NO5
Molecular Weight467.47 g/mol
Exact Mass467.15
IUPAC Name(2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3C(=O)CC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C26H23F2NO5/c1-33-24-13-22(28)21(27)12-20(24)18-5-7-19(8-6-18)34-15-17-4-2-3-16(11-17)14-29-23(26(31)32)9-10-25(29)30/h2-8,11-13,23H,9-10,14-15H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeySSAOQHFAIIDNFH-QHCPKHFHSA-N
XLogP4.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
{2'-[(Benzyloxycarbonyl-cyclopentyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44195251
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 44205512
2-[3-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 44205513
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205724
(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
US9872852, Example 53
CID 117941755
US9872852, Example 50
CID 117941825
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857462
Benzyl 1-acetyl-2-(4-methoxy-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884701
(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162652409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 58293945) is (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN3C(=O)CC[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is SSAOQHFAIIDNFH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23F2NO5/c1-33-24-13-22(28)21(27)12-20(24)18-5-7-19(8-6-18)34-15-17-4-2-3-16(11-17)14-29-23(26(31)32)9-10-25(29)30/h2-8,11-13,23H,9-10,14-15H2,1H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 467.47 g/mol, XLogP of 4.80, 8 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-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58293945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).