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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).