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

C26H27F3N2O5 — CID 11295072

IUPAC2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3C(CC)C(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H27F3N2O5/c1-3-6-18-22(10-8-19-23(18)36-30-24(19)26(27,28)29)35-14-5-13-34-17-7-9-21-16(15-17)11-12-31(21)20(4-2)25(32)33/h7-12,15,20H,3-6,13-14H2,1-2H3,(H,32,33)
InChIKeyCDJPPWZBMMKNCB-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.64
Rot. Bonds11

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

2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid (PubChem CID 11295072) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid
PubChem CID11295072
Molecular FormulaC26H27F3N2O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Name2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3C(CC)C(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H27F3N2O5/c1-3-6-18-22(10-8-19-23(18)36-30-24(19)26(27,28)29)35-14-5-13-34-17-7-9-21-16(15-17)11-12-31(21)20(4-2)25(32)33/h7-12,15,20H,3-6,13-14H2,1-2H3,(H,32,33)
InChIKeyCDJPPWZBMMKNCB-UHFFFAOYSA-N
XLogP6.64
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.64
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-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid?
The IUPAC name of 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid (CID 11295072) is 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid is CCCc1c(OCCCOc2ccc3c(ccn3C(CC)C(=O)O)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid?
The InChIKey is CDJPPWZBMMKNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-3-6-18-22(10-8-19-23(18)36-30-24(19)26(27,28)29)35-14-5-13-34-17-7-9-21-16(15-17)11-12-31(21)20(4-2)25(32)33/h7-12,15,20H,3-6,13-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid?
2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid has a molecular weight of 504.51 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]butanoic acid is sourced from PubChem (CID 11295072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).