2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid

C27H28N2O5 — CID 21054982

IUPAC2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C27H28N2O5/c1-20(26(30)31)33-23-12-7-9-21(19-23)15-17-29(16-8-18-32-22-10-3-2-4-11-22)27-28-24-13-5-6-14-25(24)34-27/h2-7,9-14,19-20H,8,15-18H2,1H3,(H,30,31)
InChIKeyCMWSHFQRDBTTGN-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.20
Rot. Bonds12

About 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid

2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid (PubChem CID 21054982) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid
PubChem CID21054982
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C27H28N2O5/c1-20(26(30)31)33-23-12-7-9-21(19-23)15-17-29(16-8-18-32-22-10-3-2-4-11-22)27-28-24-13-5-6-14-25(24)34-27/h2-7,9-14,19-20H,8,15-18H2,1H3,(H,30,31)
InChIKeyCMWSHFQRDBTTGN-UHFFFAOYSA-N
XLogP5.20
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pemafibrate
CID 11526038
SB-219994
CID 9845965
3-[4-[2-[N-(2-Benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 9843045
2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)amino]ethyl}phenoxy)-2-Methylpropanoic Acid
CID 18766436
Pemafibrate racemate
CID 11397705
Oxadimedine
CID 167465
(2r)-2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)amino]ethyl}phenoxy)-2-Methylbutanoic Acid
CID 16058623
(2s)-2-(4-{2-[1,3-Benzoxazol-2-Yl(Heptyl)amino]ethyl}phenoxy)-2-Methylbutanoic Acid
CID 16058624
2-(3-((Benzo[d]oxazol-2-yl(3-(p-tolyloxy)propyl)amino)methyl)phenoxy)butanoic acid
CID 44440789
2-(3-((Benzo[d]oxazol-2-yl(3-(2,4-dimethylphenoxy)propyl)amino)methyl)phenoxy)butanoic acid
CID 44440790
2-(3-((Benzo[d]oxazol-2-yl(3-(3,4-dimethylphenoxy)propyl)amino)methyl)phenoxy)butanoic acid
CID 44440791
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid
CID 10186986

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid (CID 21054982) is 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid is CC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O.
What is the InChIKey of 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid?
The InChIKey is CMWSHFQRDBTTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-20(26(30)31)33-23-12-7-9-21(19-23)15-17-29(16-8-18-32-22-10-3-2-4-11-22)27-28-24-13-5-6-14-25(24)34-27/h2-7,9-14,19-20H,8,15-18H2,1H3,(H,30,31).
What are the key properties of 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid?
2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid has a molecular weight of 460.53 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 21054982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).