2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid

C23H21ClFNO3 — CID 70328618

IUPAC2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccc(-c2cccc(F)c2)cc1-c1ccccc1Cl)CC(=O)O
InChIInChI=1S/C23H21ClFNO3/c1-26(15-23(27)28)11-12-29-22-10-9-17(16-5-4-6-18(25)13-16)14-20(22)19-7-2-3-8-21(19)24/h2-10,13-14H,11-12,15H2,1H3,(H,27,28)
InChIKeyUVGPDFJHUGGZML-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.21
Rot. Bonds8

About 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid

2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid (PubChem CID 70328618) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid
PubChem CID70328618
Molecular FormulaC23H21ClFNO3
Molecular Weight413.88 g/mol
Exact Mass413.12
IUPAC Name2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccc(-c2cccc(F)c2)cc1-c1ccccc1Cl)CC(=O)O
InChIInChI=1S/C23H21ClFNO3/c1-26(15-23(27)28)11-12-29-22-10-9-17(16-5-4-6-18(25)13-16)14-20(22)19-7-2-3-8-21(19)24/h2-10,13-14H,11-12,15H2,1H3,(H,27,28)
InChIKeyUVGPDFJHUGGZML-UHFFFAOYSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Alx 5407
CID 6604909
2-[[3-(4-Fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid
CID 5311283
ALX 5407 hydrochloride
CID 16078946
{[2-(3-Benzyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444261
2-[2-(2,4-Diphenylphenoxy)ethyl-methylamino]acetic acid
CID 44444262
{[2-(3-Cyclohexylmethyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444264
2-[2-[2-(2-Chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetic acid
CID 44444267
{[2-(5-Benzo[1,3]dioxol-5-yl-2''-chloro-biphenyl-2-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444291
2-[[(2R)-1-[4-[(2-chlorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939809
{[2-(3-Cyclohexyl-biphenyl-4-yloxy)-ethyl]-methyl-amino}-acetic acid
CID 44444265
2-[2-[2-(3-Chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetic acid
CID 44444268
2-[2-[2-(4-Chlorophenyl)-4-phenylphenoxy]ethyl-methylamino]acetic acid
CID 44444270

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid (CID 70328618) is 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid is CN(CCOc1ccc(-c2cccc(F)c2)cc1-c1ccccc1Cl)CC(=O)O.
What is the InChIKey of 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid?
The InChIKey is UVGPDFJHUGGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO3/c1-26(15-23(27)28)11-12-29-22-10-9-17(16-5-4-6-18(25)13-16)14-20(22)19-7-2-3-8-21(19)24/h2-10,13-14H,11-12,15H2,1H3,(H,27,28).
What are the key properties of 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid?
2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid has a molecular weight of 413.88 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chlorophenyl)-4-(3-fluorophenyl)phenoxy]ethyl-methylamino]acetic acid is sourced from PubChem (CID 70328618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).