2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate

C24H24FNO3 — CID 86306214

IUPAC2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate
SMILESC[NH+](CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)[O-]
InChIInChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyFDORQEIHOKEJNX-QHCPKHFHSA-N
MW393.46 g/mol
LogP2.27
Rot. Bonds9

About 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate

2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate (PubChem CID 86306214) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate.

Molecular Properties

Compound Name2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate
PubChem CID86306214
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Name2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate
SMILESC[NH+](CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)[O-]
InChIInChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyFDORQEIHOKEJNX-QHCPKHFHSA-N
XLogP2.27
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate?
The IUPAC name of 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate (CID 86306214) is 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate.
What is the SMILES notation for 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate?
The canonical SMILES for 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate is C[NH+](CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)[O-].
What is the InChIKey of 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate?
The InChIKey is FDORQEIHOKEJNX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate?
2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate has a molecular weight of 393.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylazaniumyl]acetate is sourced from PubChem (CID 86306214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).