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

C25H29F3O4 — CID 67018941

IUPAC[(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate
SMILESCCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)C[C@@H](OC(=O)CC)C2
InChIInChI=1S/C25H29F3O4/c1-3-6-18-13-20(25(26,27)28)8-10-23(18)31-12-5-11-30-21-9-7-17-14-22(16-19(17)15-21)32-24(29)4-2/h7-10,13,15,22H,3-6,11-12,14,16H2,1-2H3/t22-/m0/s1
InChIKeySYOMMABHBDPTSC-QFIPXVFZSA-N
MW450.50 g/mol
LogP5.93
Rot. Bonds10

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

[(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate (PubChem CID 67018941) has the molecular formula C25H29F3O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate
PubChem CID67018941
Molecular FormulaC25H29F3O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate
SMILESCCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)C[C@@H](OC(=O)CC)C2
InChIInChI=1S/C25H29F3O4/c1-3-6-18-13-20(25(26,27)28)8-10-23(18)31-12-5-11-30-21-9-7-17-14-22(16-19(17)15-21)32-24(29)4-2/h7-10,13,15,22H,3-6,11-12,14,16H2,1-2H3/t22-/m0/s1
InChIKeySYOMMABHBDPTSC-QFIPXVFZSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate?
The IUPAC name of [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate (CID 67018941) is [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate.
What is the SMILES notation for [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate?
The canonical SMILES for [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate is CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc2c(c1)C[C@@H](OC(=O)CC)C2.
What is the InChIKey of [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate?
The InChIKey is SYOMMABHBDPTSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29F3O4/c1-3-6-18-13-20(25(26,27)28)8-10-23(18)31-12-5-11-30-21-9-7-17-14-22(16-19(17)15-21)32-24(29)4-2/h7-10,13,15,22H,3-6,11-12,14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate?
[(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate has a molecular weight of 450.50 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydro-1H-inden-2-yl] propanoate is sourced from PubChem (CID 67018941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).