2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C24H27F3O4 — CID 10455681

IUPAC2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C24H27F3O4/c1-2-4-18-13-19(24(25,26)27)7-10-22(18)31-12-3-11-30-20-8-9-21-16(14-20)5-6-17(21)15-23(28)29/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyUJRNVHVWFAPHHZ-KRWDZBQOSA-N
MW436.47 g/mol
LogP6.01
Rot. Bonds10

About 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10455681) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10455681
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C24H27F3O4/c1-2-4-18-13-19(24(25,26)27)7-10-22(18)31-12-3-11-30-20-8-9-21-16(14-20)5-6-17(21)15-23(28)29/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyUJRNVHVWFAPHHZ-KRWDZBQOSA-N
XLogP6.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10455681) is 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is UJRNVHVWFAPHHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27F3O4/c1-2-4-18-13-19(24(25,26)27)7-10-22(18)31-12-3-11-30-20-8-9-21-16(14-20)5-6-17(21)15-23(28)29/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 436.47 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10455681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).