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

C25H25F3N2O4 — CID 11525752

IUPAC3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid
SMILESCCCc1c(OCCCn2ccc3cc(CCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H25F3N2O4/c1-2-4-18-21(9-7-19-23(18)34-29-24(19)25(26,27)28)33-14-3-12-30-13-11-17-15-16(5-8-20(17)30)6-10-22(31)32/h5,7-9,11,13,15H,2-4,6,10,12,14H2,1H3,(H,31,32)
InChIKeyAORBCLGGYNFMGN-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.24
Rot. Bonds10

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

3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid (PubChem CID 11525752) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid
PubChem CID11525752
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid
SMILESCCCc1c(OCCCn2ccc3cc(CCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H25F3N2O4/c1-2-4-18-21(9-7-19-23(18)34-29-24(19)25(26,27)28)33-14-3-12-30-13-11-17-15-16(5-8-20(17)30)6-10-22(31)32/h5,7-9,11,13,15H,2-4,6,10,12,14H2,1H3,(H,31,32)
InChIKeyAORBCLGGYNFMGN-UHFFFAOYSA-N
XLogP6.24
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid (CID 11525752) is 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid is CCCc1c(OCCCn2ccc3cc(CCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid?
The InChIKey is AORBCLGGYNFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-2-4-18-21(9-7-19-23(18)34-29-24(19)25(26,27)28)33-14-3-12-30-13-11-17-15-16(5-8-20(17)30)6-10-22(31)32/h5,7-9,11,13,15H,2-4,6,10,12,14H2,1H3,(H,31,32).
What are the key properties of 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid?
3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid has a molecular weight of 474.48 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 11525752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).