2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid

C23H21ClFNO3 — CID 121347595

IUPAC2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(Cl)cc(COc3ccccc3CC(=O)O)c2)c1F
InChIInChI=1S/C23H21ClFNO3/c1-14(26)19-6-4-7-20(23(19)25)17-9-15(10-18(24)11-17)13-29-21-8-3-2-5-16(21)12-22(27)28/h2-11,14H,12-13,26H2,1H3,(H,27,28)
InChIKeyITJQDXWPRWALHG-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.37
Rot. Bonds7

About 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid (PubChem CID 121347595) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
PubChem CID121347595
Molecular FormulaC23H21ClFNO3
Molecular Weight413.88 g/mol
Exact Mass413.12
IUPAC Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(Cl)cc(COc3ccccc3CC(=O)O)c2)c1F
InChIInChI=1S/C23H21ClFNO3/c1-14(26)19-6-4-7-20(23(19)25)17-9-15(10-18(24)11-17)13-29-21-8-3-2-5-16(21)12-22(27)28/h2-11,14H,12-13,26H2,1H3,(H,27,28)
InChIKeyITJQDXWPRWALHG-UHFFFAOYSA-N
XLogP5.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid (CID 121347595) is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid is CC(N)c1cccc(-c2cc(Cl)cc(COc3ccccc3CC(=O)O)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid?
The InChIKey is ITJQDXWPRWALHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO3/c1-14(26)19-6-4-7-20(23(19)25)17-9-15(10-18(24)11-17)13-29-21-8-3-2-5-16(21)12-22(27)28/h2-11,14H,12-13,26H2,1H3,(H,27,28).
What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid has a molecular weight of 413.88 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-chlorophenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).