2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid

C27H30F3NO5 — CID 91460355

About 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid

2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 91460355) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid
• PubChem CID: 91460355
• Molecular Formula: C27H30F3NO5
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid
• SMILES: CCCc1c(OCCCOc2ccc3c(c2)CCC3(CC)CC(=O)O)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C27H30F3NO5/c1-3-6-19-22(10-8-20-24(19)36-31-25(20)27(28,29)30)35-14-5-13-34-18-7-9-21-17(15-18)11-12-26(21,4-2)16-23(32)33/h7-10,15H,3-6,11-14,16H2,1-2H3,(H,32,33)
• InChIKey: KIYNGKRYRMKEKR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid?

The IUPAC name of 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid (CID 91460355) is 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid.

What is the SMILES notation for 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid?

The canonical SMILES for 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid is CCCc1c(OCCCOc2ccc3c(c2)CCC3(CC)CC(=O)O)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid?

The InChIKey is KIYNGKRYRMKEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-3-6-19-22(10-8-20-24(19)36-31-25(20)27(28,29)30)35-14-5-13-34-18-7-9-21-17(15-18)11-12-26(21,4-2)16-23(32)33/h7-10,15H,3-6,11-14,16H2,1-2H3,(H,32,33).

What are the key properties of 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid?

2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 505.53 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 91460355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).