4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one

C28H23F4NO2 — CID 118637855

IUPAC4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
SMILESCC#CC(CC(C)=O)c1ccc2c(c1)CCC(c1nc(-c3ccccc3C(F)(F)F)ccc1F)O2
InChIInChI=1S/C28H23F4NO2/c1-3-6-18(15-17(2)34)19-9-13-25-20(16-19)10-14-26(35-25)27-23(29)11-12-24(33-27)21-7-4-5-8-22(21)28(30,31)32/h4-5,7-9,11-13,16,18,26H,10,14-15H2,1-2H3
InChIKeyOTLWIWQNXDSVST-UHFFFAOYSA-N
MW481.49 g/mol
LogP7.06
Rot. Bonds5

About 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one

4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one (PubChem CID 118637855) has the molecular formula C28H23F4NO2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one.

Molecular Properties

Compound Name4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
PubChem CID118637855
Molecular FormulaC28H23F4NO2
Molecular Weight481.49 g/mol
Exact Mass481.17
IUPAC Name4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one
SMILESCC#CC(CC(C)=O)c1ccc2c(c1)CCC(c1nc(-c3ccccc3C(F)(F)F)ccc1F)O2
InChIInChI=1S/C28H23F4NO2/c1-3-6-18(15-17(2)34)19-9-13-25-20(16-19)10-14-26(35-25)27-23(29)11-12-24(33-27)21-7-4-5-8-22(21)28(30,31)32/h4-5,7-9,11-13,16,18,26H,10,14-15H2,1-2H3
InChIKeyOTLWIWQNXDSVST-UHFFFAOYSA-N
XLogP7.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
The IUPAC name of 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one (CID 118637855) is 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one.
What is the SMILES notation for 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
The canonical SMILES for 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one is CC#CC(CC(C)=O)c1ccc2c(c1)CCC(c1nc(-c3ccccc3C(F)(F)F)ccc1F)O2.
What is the InChIKey of 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
The InChIKey is OTLWIWQNXDSVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4NO2/c1-3-6-18(15-17(2)34)19-9-13-25-20(16-19)10-14-26(35-25)27-23(29)11-12-24(33-27)21-7-4-5-8-22(21)28(30,31)32/h4-5,7-9,11-13,16,18,26H,10,14-15H2,1-2H3.
What are the key properties of 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one?
4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one has a molecular weight of 481.49 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hept-5-yn-2-one is sourced from PubChem (CID 118637855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).