2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid

C31H30N2O4 — CID 18766478

About 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid

2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 18766478) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 18766478
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccccc1CCCN(Cc1cccc2ccccc12)c1nc2ccccc2o1)C(=O)O
• InChI: InChI=1S/C31H30N2O4/c1-31(2,29(34)35)37-27-18-7-4-12-23(27)15-10-20-33(30-32-26-17-6-8-19-28(26)36-30)21-24-14-9-13-22-11-3-5-16-25(22)24/h3-9,11-14,16-19H,10,15,20-21H2,1-2H3,(H,34,35)
• InChIKey: PYHBFSLKCNTNBR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid (CID 18766478) is 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccccc1CCCN(Cc1cccc2ccccc12)c1nc2ccccc2o1)C(=O)O.

What is the InChIKey of 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is PYHBFSLKCNTNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-31(2,29(34)35)37-27-18-7-4-12-23(27)15-10-20-33(30-32-26-17-6-8-19-28(26)36-30)21-24-14-9-13-22-11-3-5-16-25(22)24/h3-9,11-14,16-19H,10,15,20-21H2,1-2H3,(H,34,35).

What are the key properties of 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid?

2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 494.59 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[1,3-benzoxazol-2-yl(naphthalen-1-ylmethyl)amino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 18766478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).