2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid

C24H21F2NO5 — CID 52933306

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(=O)O)c2)cc1
InChIInChI=1S/C24H21F2NO5/c1-27(13-23(28)29)24(30)17-5-3-4-15(10-17)14-32-18-8-6-16(7-9-18)19-11-20(25)21(26)12-22(19)31-2/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyAZXJXLJQZPZJPC-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.38
Rot. Bonds8

About 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid (PubChem CID 52933306) has the molecular formula C24H21F2NO5 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
PubChem CID52933306
Molecular FormulaC24H21F2NO5
Molecular Weight441.43 g/mol
Exact Mass441.14
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(=O)O)c2)cc1
InChIInChI=1S/C24H21F2NO5/c1-27(13-23(28)29)24(30)17-5-3-4-15(10-17)14-32-18-8-6-16(7-9-18)19-11-20(25)21(26)12-22(19)31-2/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyAZXJXLJQZPZJPC-UHFFFAOYSA-N
XLogP4.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid with MolForge

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Related Compounds

Krp-101
CID 9825046
(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869
3-[2-({[1-(3-Fluorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016874
3-[4-[(2,3-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016978
3-[2-({[1-(3-Fluoro-4-methoxyphenyl)-3-methylbutyl]-amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017033
3-[2-[({1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl}amino)carbonyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017081

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid (CID 52933306) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
The InChIKey is AZXJXLJQZPZJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5/c1-27(13-23(28)29)24(30)17-5-3-4-15(10-17)14-32-18-8-6-16(7-9-18)19-11-20(25)21(26)12-22(19)31-2/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid has a molecular weight of 441.43 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 52933306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).