2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid

C29H26F6N2O4 — CID 59643357

About 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid

2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643357) has the molecular formula C29H26F6N2O4 and a molecular weight of 580.53 g/mol. Its IUPAC name is 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 59643357
• Molecular Formula: C29H26F6N2O4
• Molecular Weight: 580.53 g/mol
• Exact Mass: 580.18
• IUPAC Name: 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc3ccccc3o2)c1)C(=O)O
• InChI: InChI=1S/C29H26F6N2O4/c1-27(2,25(38)39)41-21-9-5-7-18(15-21)8-6-14-37(26-36-23-10-3-4-11-24(23)40-26)17-19-12-13-20(28(30,31)32)16-22(19)29(33,34)35/h3-5,7,9-13,15-16H,6,8,14,17H2,1-2H3,(H,38,39)
• InChIKey: RHQQHIHROMSZFT-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid (CID 59643357) is 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc3ccccc3o2)c1)C(=O)O.

What is the InChIKey of 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is RHQQHIHROMSZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2O4/c1-27(2,25(38)39)41-21-9-5-7-18(15-21)8-6-14-37(26-36-23-10-3-4-11-24(23)40-26)17-19-12-13-20(28(30,31)32)16-22(19)29(33,34)35/h3-5,7,9-13,15-16H,6,8,14,17H2,1-2H3,(H,38,39).

What are the key properties of 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid?

2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 580.53 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).