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

C27H28N2O5 — CID 11397018

IUPAC2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C27H28N2O5/c1-2-24(26(30)31)33-22-13-8-10-20(18-22)19-29(16-9-17-32-21-11-4-3-5-12-21)27-28-23-14-6-7-15-25(23)34-27/h3-8,10-15,18,24H,2,9,16-17,19H2,1H3,(H,30,31)
InChIKeyOHMRDPQUJCZKEP-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.55
Rot. Bonds12

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

2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 11397018) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
PubChem CID11397018
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C27H28N2O5/c1-2-24(26(30)31)33-22-13-8-10-20(18-22)19-29(16-9-17-32-21-11-4-3-5-12-21)27-28-23-14-6-7-15-25(23)34-27/h3-8,10-15,18,24H,2,9,16-17,19H2,1H3,(H,30,31)
InChIKeyOHMRDPQUJCZKEP-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
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]butanoic acid?
The IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid (CID 11397018) is 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid is CCC(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]butanoic acid?
The InChIKey is OHMRDPQUJCZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-2-24(26(30)31)33-22-13-8-10-20(18-22)19-29(16-9-17-32-21-11-4-3-5-12-21)27-28-23-14-6-7-15-25(23)34-27/h3-8,10-15,18,24H,2,9,16-17,19H2,1H3,(H,30,31).
What are the key properties of 2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid?
2-[3-[[1,3-benzoxazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 460.53 g/mol, XLogP of 5.55, 12 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]butanoic acid is sourced from PubChem (CID 11397018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).