3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate

C22H20FNO3 — CID 5017833

IUPAC3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate
SMILESO=C([O-])CC([NH2+]Cc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c23-18-11-9-17(10-12-18)21(14-22(25)26)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21,24H,14-15H2,(H,25,26)
InChIKeyDUUGMPYDARMSAU-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.56
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate

3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate (PubChem CID 5017833) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate
PubChem CID5017833
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate
SMILESO=C([O-])CC([NH2+]Cc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c23-18-11-9-17(10-12-18)21(14-22(25)26)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21,24H,14-15H2,(H,25,26)
InChIKeyDUUGMPYDARMSAU-UHFFFAOYSA-N
XLogP2.56
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387
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3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
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2-(3,4-difluorophenyl)-3-(3-phenoxyphenyl)propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate?
The IUPAC name of 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate (CID 5017833) is 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate is O=C([O-])CC([NH2+]Cc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate?
The InChIKey is DUUGMPYDARMSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-18-11-9-17(10-12-18)21(14-22(25)26)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21,24H,14-15H2,(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate?
3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate has a molecular weight of 365.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate is sourced from PubChem (CID 5017833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).