3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid

C22H21NO3 — CID 11595431

IUPAC3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
InChIKeyDGENZVKCTGIDRZ-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.11
Rot. Bonds8

About 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid

3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 11595431) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID11595431
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
InChIKeyDGENZVKCTGIDRZ-UHFFFAOYSA-N
XLogP5.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid (CID 11595431) is 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is DGENZVKCTGIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25).
What are the key properties of 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid?
3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 347.41 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 11595431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).