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

C23H21F3N2O5 — CID 11503588

IUPAC2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F3N2O5/c1-2-3-16-19(7-5-17-21(16)33-27-22(17)23(24,25)26)32-11-10-31-15-4-6-18-14(12-15)8-9-28(18)13-20(29)30/h4-9,12H,2-3,10-11,13H2,1H3,(H,29,30)
InChIKeyCFOAONDBPOFVJF-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.30
Rot. Bonds9

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

2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid (PubChem CID 11503588) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid
PubChem CID11503588
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F3N2O5/c1-2-3-16-19(7-5-17-21(16)33-27-22(17)23(24,25)26)32-11-10-31-15-4-6-18-14(12-15)8-9-28(18)13-20(29)30/h4-9,12H,2-3,10-11,13H2,1H3,(H,29,30)
InChIKeyCFOAONDBPOFVJF-UHFFFAOYSA-N
XLogP5.30
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.30
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-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid (CID 11503588) is 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid is CCCc1c(OCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?
The InChIKey is CFOAONDBPOFVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-2-3-16-19(7-5-17-21(16)33-27-22(17)23(24,25)26)32-11-10-31-15-4-6-18-14(12-15)8-9-28(18)13-20(29)30/h4-9,12H,2-3,10-11,13H2,1H3,(H,29,30).
What are the key properties of 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid?
2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid has a molecular weight of 462.42 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11503588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).