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

C26H26N2O5 — CID 11419459

IUPAC2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C26H26N2O5/c1-19(25(29)30)32-22-12-7-9-20(17-22)18-28(15-8-16-31-21-10-3-2-4-11-21)26-27-23-13-5-6-14-24(23)33-26/h2-7,9-14,17,19H,8,15-16,18H2,1H3,(H,29,30)
InChIKeySNZAYMMZFUAOCQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.16
Rot. Bonds11

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

2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid (PubChem CID 11419459) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
PubChem CID11419459
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C26H26N2O5/c1-19(25(29)30)32-22-12-7-9-20(17-22)18-28(15-8-16-31-21-10-3-2-4-11-21)26-27-23-13-5-6-14-24(23)33-26/h2-7,9-14,17,19H,8,15-16,18H2,1H3,(H,29,30)
InChIKeySNZAYMMZFUAOCQ-UHFFFAOYSA-N
XLogP5.16
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid (CID 11419459) is 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid is CC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
The InChIKey is SNZAYMMZFUAOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-19(25(29)30)32-22-12-7-9-20(17-22)18-28(15-8-16-31-21-10-3-2-4-11-21)26-27-23-13-5-6-14-24(23)33-26/h2-7,9-14,17,19H,8,15-16,18H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid has a molecular weight of 446.50 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11419459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).