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

C23H22F3N3O4 — CID 11655554

IUPAC2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid
SMILESCCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H22F3N3O4/c1-2-4-15-19(8-6-16-21(15)33-28-22(16)23(24,25)26)32-10-3-9-29-13-27-17-11-14(12-20(30)31)5-7-18(17)29/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,31)
InChIKeyGMKDRYOJWQXLTE-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.24
Rot. Bonds9

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

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid (PubChem CID 11655554) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid
PubChem CID11655554
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid
SMILESCCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H22F3N3O4/c1-2-4-15-19(8-6-16-21(15)33-28-22(16)23(24,25)26)32-10-3-9-29-13-27-17-11-14(12-20(30)31)5-7-18(17)29/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,31)
InChIKeyGMKDRYOJWQXLTE-UHFFFAOYSA-N
XLogP5.24
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.24
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-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid (CID 11655554) is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid is CCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid?
The InChIKey is GMKDRYOJWQXLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-2-4-15-19(8-6-16-21(15)33-28-22(16)23(24,25)26)32-10-3-9-29-13-27-17-11-14(12-20(30)31)5-7-18(17)29/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,31).
What are the key properties of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid?
2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid has a molecular weight of 461.44 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 11655554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).