7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one

C16H10F3NO3 — CID 155663359

IUPAC7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccncc3)cc2o1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-8-15(21)23-14-7-11(1-2-12(13)14)22-9-10-3-5-20-6-4-10/h1-8H,9H2
InChIKeyVVEHIHJENABCKF-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.79
Rot. Bonds3

About 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one

7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one (PubChem CID 155663359) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
PubChem CID155663359
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccncc3)cc2o1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-8-15(21)23-14-7-11(1-2-12(13)14)22-9-10-3-5-20-6-4-10/h1-8H,9H2
InChIKeyVVEHIHJENABCKF-UHFFFAOYSA-N
XLogP3.79
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one (CID 155663359) is 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(OCc3ccncc3)cc2o1.
What is the InChIKey of 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is VVEHIHJENABCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)13-8-15(21)23-14-7-11(1-2-12(13)14)22-9-10-3-5-20-6-4-10/h1-8H,9H2.
What are the key properties of 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one?
7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 321.25 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-4-ylmethoxy)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 155663359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).