3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid

C25H25F3N2O5 — CID 11540431

IUPAC3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CCC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H25F3N2O5/c1-2-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-14-3-13-33-17-5-7-20-16(15-17)9-11-30(20)12-10-22(31)32/h5-9,11,15H,2-4,10,12-14H2,1H3,(H,31,32)
InChIKeyZGOFUEGMFXFQKE-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.08
Rot. Bonds11

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

3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid (PubChem CID 11540431) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
PubChem CID11540431
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CCC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H25F3N2O5/c1-2-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-14-3-13-33-17-5-7-20-16(15-17)9-11-30(20)12-10-22(31)32/h5-9,11,15H,2-4,10,12-14H2,1H3,(H,31,32)
InChIKeyZGOFUEGMFXFQKE-UHFFFAOYSA-N
XLogP6.08
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.08
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 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid (CID 11540431) is 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid is CCCc1c(OCCCOc2ccc3c(ccn3CCC(=O)O)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?
The InChIKey is ZGOFUEGMFXFQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-2-4-18-21(8-6-19-23(18)35-29-24(19)25(26,27)28)34-14-3-13-33-17-5-7-20-16(15-17)9-11-30(20)12-10-22(31)32/h5-9,11,15H,2-4,10,12-14H2,1H3,(H,31,32).
What are the key properties of 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid?
3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 11540431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).