8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one

C20H12F3NO3 — CID 145204862

IUPAC8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one
SMILESCOc1ccc2c(ccc3occ(-c4ncccc4C(F)(F)F)c(=O)c32)c1
InChIInChI=1S/C20H12F3NO3/c1-26-12-5-6-13-11(9-12)4-7-16-17(13)19(25)14(10-27-16)18-15(20(21,22)23)3-2-8-24-18/h2-10H,1H3
InChIKeyFVDRNPDBSHQYHE-UHFFFAOYSA-N
MW371.31 g/mol
LogP5.04
Rot. Bonds2

About 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one

8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one (PubChem CID 145204862) has the molecular formula C20H12F3NO3 and a molecular weight of 371.31 g/mol. Its IUPAC name is 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one.

Molecular Properties

Compound Name8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one
PubChem CID145204862
Molecular FormulaC20H12F3NO3
Molecular Weight371.31 g/mol
Exact Mass371.08
IUPAC Name8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one
SMILESCOc1ccc2c(ccc3occ(-c4ncccc4C(F)(F)F)c(=O)c32)c1
InChIInChI=1S/C20H12F3NO3/c1-26-12-5-6-13-11(9-12)4-7-16-17(13)19(25)14(10-27-16)18-15(20(21,22)23)3-2-8-24-18/h2-10H,1H3
InChIKeyFVDRNPDBSHQYHE-UHFFFAOYSA-N
XLogP5.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one?
The IUPAC name of 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one (CID 145204862) is 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one.
What is the SMILES notation for 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one?
The canonical SMILES for 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one is COc1ccc2c(ccc3occ(-c4ncccc4C(F)(F)F)c(=O)c32)c1.
What is the InChIKey of 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one?
The InChIKey is FVDRNPDBSHQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3/c1-26-12-5-6-13-11(9-12)4-7-16-17(13)19(25)14(10-27-16)18-15(20(21,22)23)3-2-8-24-18/h2-10H,1H3.
What are the key properties of 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one?
8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one has a molecular weight of 371.31 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one is sourced from PubChem (CID 145204862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).