2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one

C16H18F3NO2 — CID 90670714

IUPAC2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one
SMILESCCCCCOCc1cc(=O)c2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C16H18F3NO2/c1-2-3-4-7-22-10-12-9-15(21)13-8-11(16(17,18)19)5-6-14(13)20-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,21)
InChIKeyDDUPJLCYTKLNPW-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.25
Rot. Bonds6

About 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one

2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 90670714) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID90670714
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one
SMILESCCCCCOCc1cc(=O)c2cc(C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C16H18F3NO2/c1-2-3-4-7-22-10-12-9-15(21)13-8-11(16(17,18)19)5-6-14(13)20-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,21)
InChIKeyDDUPJLCYTKLNPW-UHFFFAOYSA-N
XLogP4.25
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one (CID 90670714) is 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one is CCCCCOCc1cc(=O)c2cc(C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is DDUPJLCYTKLNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-3-4-7-22-10-12-9-15(21)13-8-11(16(17,18)19)5-6-14(13)20-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,21).
What are the key properties of 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one?
2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 313.32 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentoxymethyl)-6-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 90670714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).