2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid

C23H22FNO3 — CID 59941167

IUPAC2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid
SMILESO=C(O)CNCC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H22FNO3/c24-20-10-6-19(7-11-20)22(14-15-25-16-23(26)27)28-21-12-8-18(9-13-21)17-4-2-1-3-5-17/h1-13,22,25H,14-16H2,(H,26,27)/t22-/m1/s1
InChIKeyJNHKVRDVWXCSNY-JOCHJYFZSA-N
MW379.43 g/mol
LogP4.68
Rot. Bonds9

About 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid

2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid (PubChem CID 59941167) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid
PubChem CID59941167
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid
SMILESO=C(O)CNCC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H22FNO3/c24-20-10-6-19(7-11-20)22(14-15-25-16-23(26)27)28-21-12-8-18(9-13-21)17-4-2-1-3-5-17/h1-13,22,25H,14-16H2,(H,26,27)/t22-/m1/s1
InChIKeyJNHKVRDVWXCSNY-JOCHJYFZSA-N
XLogP4.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
CID 22225851
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate
CID 86306214
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
1-[(1S)-3-chloro-1-phenoxypropyl]-4-fluorobenzene
CID 39364379
N-(2,2-dimethoxyethyl)-3-(4-fluorophenyl)-N-methyl-3-(4-phenylphenoxy)propan-1-amine;ethyl 2-[[(3R)-3-[4-(1-adamantyl)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetate;2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid;hydrochloride
CID 157292983
N-hydroxy-3-[[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propanamide
CID 175586540
N-[2-(4-fluorophenoxy)-2-phenylethyl]-2-methylpropan-1-amine
CID 62454308
2-[[3-(4-fluorophenyl)-3-(4-methyl-3-phenoxyphenoxy)propyl]-methylamino]acetic acid
CID 22679241
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
N-hydroxy-4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethoxy]benzamide
CID 171777098

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid (CID 59941167) is 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid is O=C(O)CNCC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid?
The InChIKey is JNHKVRDVWXCSNY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22FNO3/c24-20-10-6-19(7-11-20)22(14-15-25-16-23(26)27)28-21-12-8-18(9-13-21)17-4-2-1-3-5-17/h1-13,22,25H,14-16H2,(H,26,27)/t22-/m1/s1.
What are the key properties of 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid?
2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid has a molecular weight of 379.43 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]amino]acetic acid is sourced from PubChem (CID 59941167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).