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

C28H30N2O5 — CID 21054981

IUPAC2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-2-25(27(31)32)34-23-13-8-10-21(20-23)16-18-30(17-9-19-33-22-11-4-3-5-12-22)28-29-24-14-6-7-15-26(24)35-28/h3-8,10-15,20,25H,2,9,16-19H2,1H3,(H,31,32)
InChIKeyZXGVZFWJJZQPQY-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.59
Rot. Bonds13

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

2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid (PubChem CID 21054981) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid
PubChem CID21054981
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-2-25(27(31)32)34-23-13-8-10-21(20-23)16-18-30(17-9-19-33-22-11-4-3-5-12-22)28-29-24-14-6-7-15-26(24)35-28/h3-8,10-15,20,25H,2,9,16-19H2,1H3,(H,31,32)
InChIKeyZXGVZFWJJZQPQY-UHFFFAOYSA-N
XLogP5.59
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.59
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-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid (CID 21054981) is 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid is CCC(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]butanoic acid?
The InChIKey is ZXGVZFWJJZQPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-2-25(27(31)32)34-23-13-8-10-21(20-23)16-18-30(17-9-19-33-22-11-4-3-5-12-22)28-29-24-14-6-7-15-26(24)35-28/h3-8,10-15,20,25H,2,9,16-19H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid?
2-[3-[2-[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]ethyl]phenoxy]butanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.59, 13 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]butanoic acid is sourced from PubChem (CID 21054981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).