3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one

C22H16F3NO3 — CID 71183145

IUPAC3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCC1Cc1ccccn1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)29-18-7-4-14(5-8-18)15-6-9-20-19(12-15)21(27)16(13-28-20)11-17-3-1-2-10-26-17/h1-10,12,16H,11,13H2
InChIKeyLJOLPLZMUUOJSP-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.08
Rot. Bonds4

About 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one

3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 71183145) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID71183145
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCC1Cc1ccccn1
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)29-18-7-4-14(5-8-18)15-6-9-20-19(12-15)21(27)16(13-28-20)11-17-3-1-2-10-26-17/h1-10,12,16H,11,13H2
InChIKeyLJOLPLZMUUOJSP-UHFFFAOYSA-N
XLogP5.08
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 ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one (CID 71183145) is 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCC1Cc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is LJOLPLZMUUOJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-22(24,25)29-18-7-4-14(5-8-18)15-6-9-20-19(12-15)21(27)16(13-28-20)11-17-3-1-2-10-26-17/h1-10,12,16H,11,13H2.
What are the key properties of 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one?
3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 399.37 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71183145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).