2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate

C22H16F3NO3 — CID 3055241

IUPAC2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)CCC2)c1ccc(Oc2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)18-6-1-2-7-20(18)28-17-10-11-19(26-13-17)21(27)29-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-13H,3-5H2
InChIKeyLGCFVPXBRQKZHS-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.60
Rot. Bonds4

About 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate

2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate (PubChem CID 3055241) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
PubChem CID3055241
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)CCC2)c1ccc(Oc2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)18-6-1-2-7-20(18)28-17-10-11-19(26-13-17)21(27)29-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-13H,3-5H2
InChIKeyLGCFVPXBRQKZHS-UHFFFAOYSA-N
XLogP5.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate (CID 3055241) is 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate is O=C(Oc1ccc2c(c1)CCC2)c1ccc(Oc2ccccc2C(F)(F)F)cn1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
The InChIKey is LGCFVPXBRQKZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-22(24,25)18-6-1-2-7-20(18)28-17-10-11-19(26-13-17)21(27)29-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-13H,3-5H2.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 3055241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).