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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Related Compounds

2-{5-[3-(7-Propyl-3-trifluoromethylbenzo[D]isoxazol-6-yloxy)propoxy]indol-1-YL}ethanoic acid
CID 9547900
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-[4-(pyridin-2-ylmethoxy)-phenyl]-acetic acid
CID 10208599
2-{4-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)butoxy]-1H-indol-1-yl}ethanoic acid
CID 11214000
{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}(2H-tetrazol-5-yl)methane
CID 11225797
2-{4-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11329011
3-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)propanoic acid
CID 11525752
3-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}propanoic acid
CID 11540431
2-{6-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11612623
2-{4-[3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid
CID 11620018
2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indazol-5-yl)acetic acid
CID 11626766
2-(5-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11627288
2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)acetic acid
CID 11669781

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).