2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid

C24H23F3N2O5 — CID 11329011

IUPAC2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N2O5/c1-2-5-16-20(9-8-17-22(16)34-28-23(17)24(25,26)27)33-13-4-12-32-19-7-3-6-18-15(19)10-11-29(18)14-21(30)31/h3,6-11H,2,4-5,12-14H2,1H3,(H,30,31)
InChIKeyGVSXYCPBNPXKCS-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.69
Rot. Bonds10

About 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid

2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11329011) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
PubChem CID11329011
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N2O5/c1-2-5-16-20(9-8-17-22(16)34-28-23(17)24(25,26)27)33-13-4-12-32-19-7-3-6-18-15(19)10-11-29(18)14-21(30)31/h3,6-11H,2,4-5,12-14H2,1H3,(H,30,31)
InChIKeyGVSXYCPBNPXKCS-UHFFFAOYSA-N
XLogP5.69
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.69
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-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid (CID 11329011) is 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is GVSXYCPBNPXKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-2-5-16-20(9-8-17-22(16)34-28-23(17)24(25,26)27)33-13-4-12-32-19-7-3-6-18-15(19)10-11-29(18)14-21(30)31/h3,6-11H,2,4-5,12-14H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 476.45 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11329011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).