4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one

C20H11F3N2O3 — CID 36552436

IUPAC4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(Oc3nccc(C(F)(F)F)n3)cc2o1
InChIInChI=1S/C20H11F3N2O3/c21-20(22,23)17-8-9-24-19(25-17)27-13-6-7-14-15(12-4-2-1-3-5-12)11-18(26)28-16(14)10-13/h1-11H
InChIKeyLFWASEIPNLCECV-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.06
Rot. Bonds3

About 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one

4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one (PubChem CID 36552436) has the molecular formula C20H11F3N2O3 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
PubChem CID36552436
Molecular FormulaC20H11F3N2O3
Molecular Weight384.31 g/mol
Exact Mass384.07
IUPAC Name4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(Oc3nccc(C(F)(F)F)n3)cc2o1
InChIInChI=1S/C20H11F3N2O3/c21-20(22,23)17-8-9-24-19(25-17)27-13-6-7-14-15(12-4-2-1-3-5-12)11-18(26)28-16(14)10-13/h1-11H
InChIKeyLFWASEIPNLCECV-UHFFFAOYSA-N
XLogP5.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36555013
7-[(4-amino-1,3,5-triazin-2-yl)oxy]-4-phenylchromen-2-one
CID 167762135
7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
CID 4056109
7-ethoxy-4-phenylchromen-2-one
CID 678937
2-[4-(benzenesulfonyl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 71891804
4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one
CID 133424627
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid
CID 106502835
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
2-[3-(1H-pyrazol-4-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 51106333

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
The IUPAC name of 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one (CID 36552436) is 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
The canonical SMILES for 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one is O=c1cc(-c2ccccc2)c2ccc(Oc3nccc(C(F)(F)F)n3)cc2o1.
What is the InChIKey of 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
The InChIKey is LFWASEIPNLCECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3/c21-20(22,23)17-8-9-24-19(25-17)27-13-6-7-14-15(12-4-2-1-3-5-12)11-18(26)28-16(14)10-13/h1-11H.
What are the key properties of 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one has a molecular weight of 384.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one is sourced from PubChem (CID 36552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).