2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C25H26F3NO5 — CID 24776380

IUPAC2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H26F3NO5/c1-2-4-19-21(10-9-20-23(19)34-29-24(20)25(26,27)28)33-12-3-11-32-17-7-8-18-15(13-17)5-6-16(18)14-22(30)31/h7-10,13,16H,2-6,11-12,14H2,1H3,(H,30,31)/t16-/m0/s1
InChIKeyFUFKSKFBIGGIGV-INIZCTEOSA-N
MW477.48 g/mol
LogP6.15
Rot. Bonds10

About 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776380) has the molecular formula C25H26F3NO5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776380
Molecular FormulaC25H26F3NO5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H26F3NO5/c1-2-4-19-21(10-9-20-23(19)34-29-24(20)25(26,27)28)33-12-3-11-32-17-7-8-18-15(13-17)5-6-16(18)14-22(30)31/h7-10,13,16H,2-6,11-12,14H2,1H3,(H,30,31)/t16-/m0/s1
InChIKeyFUFKSKFBIGGIGV-INIZCTEOSA-N
XLogP6.15
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.15
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-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776380) is 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is FUFKSKFBIGGIGV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F3NO5/c1-2-4-19-21(10-9-20-23(19)34-29-24(20)25(26,27)28)33-12-3-11-32-17-7-8-18-15(13-17)5-6-16(18)14-22(30)31/h7-10,13,16H,2-6,11-12,14H2,1H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 477.48 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).