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

C23H23NO3 — CID 24825481

IUPAC4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H23NO3/c25-23(26)11-5-6-18-12-14-20(15-13-18)24-17-19-7-4-10-22(16-19)27-21-8-2-1-3-9-21/h1-4,7-10,12-16,24H,5-6,11,17H2,(H,25,26)
InChIKeyVZBUFASLTRVWLA-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.50
Rot. Bonds9

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

4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid (PubChem CID 24825481) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid
PubChem CID24825481
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H23NO3/c25-23(26)11-5-6-18-12-14-20(15-13-18)24-17-19-7-4-10-22(16-19)27-21-8-2-1-3-9-21/h1-4,7-10,12-16,24H,5-6,11,17H2,(H,25,26)
InChIKeyVZBUFASLTRVWLA-UHFFFAOYSA-N
XLogP5.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid (CID 24825481) is 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid is O=C(O)CCCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid?
The InChIKey is VZBUFASLTRVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-23(26)11-5-6-18-12-14-20(15-13-18)24-17-19-7-4-10-22(16-19)27-21-8-2-1-3-9-21/h1-4,7-10,12-16,24H,5-6,11,17H2,(H,25,26).
What are the key properties of 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid?
4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid has a molecular weight of 361.44 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-phenoxyphenyl)methylamino]phenyl]butanoic acid is sourced from PubChem (CID 24825481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).