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

C24H24F3NO5 — CID 59300458

IUPAC2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1c(OCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H24F3NO5/c1-2-3-18-20(9-8-19-22(18)33-28-23(19)24(25,26)27)32-11-10-31-16-6-7-17-14(12-16)4-5-15(17)13-21(29)30/h6-9,12,15H,2-5,10-11,13H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyDHMQNSQRBRKPIJ-HNNXBMFYSA-N
MW463.45 g/mol
LogP5.76
Rot. Bonds9

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

2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 59300458) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID59300458
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1c(OCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H24F3NO5/c1-2-3-18-20(9-8-19-22(18)33-28-23(19)24(25,26)27)32-11-10-31-16-6-7-17-14(12-16)4-5-15(17)13-21(29)30/h6-9,12,15H,2-5,10-11,13H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyDHMQNSQRBRKPIJ-HNNXBMFYSA-N
XLogP5.76
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 59300458) is 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1c(OCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is DHMQNSQRBRKPIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-2-3-18-20(9-8-19-22(18)33-28-23(19)24(25,26)27)32-11-10-31-16-6-7-17-14(12-16)4-5-15(17)13-21(29)30/h6-9,12,15H,2-5,10-11,13H2,1H3,(H,29,30)/t15-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 463.45 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 59300458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).