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

C24H23F3N2O4 — CID 11669781

IUPAC2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid
SMILESCCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N2O4/c1-2-4-17-20(8-6-18-22(17)33-28-23(18)24(25,26)27)32-12-3-10-29-11-9-16-13-15(14-21(30)31)5-7-19(16)29/h5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31)
InChIKeyVPVFJCQJGDFRIA-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.85
Rot. Bonds9

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

2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid (PubChem CID 11669781) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid
PubChem CID11669781
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid
SMILESCCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N2O4/c1-2-4-17-20(8-6-18-22(17)33-28-23(18)24(25,26)27)32-12-3-10-29-11-9-16-13-15(14-21(30)31)5-7-19(16)29/h5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31)
InChIKeyVPVFJCQJGDFRIA-UHFFFAOYSA-N
XLogP5.85
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.85
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 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid?
The IUPAC name of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid (CID 11669781) is 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid is CCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid?
The InChIKey is VPVFJCQJGDFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-2-4-17-20(8-6-18-22(17)33-28-23(18)24(25,26)27)32-12-3-10-29-11-9-16-13-15(14-21(30)31)5-7-19(16)29/h5-9,11,13H,2-4,10,12,14H2,1H3,(H,30,31).
What are the key properties of 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid?
2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid has a molecular weight of 460.45 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]acetic acid is sourced from PubChem (CID 11669781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).