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

C16H11F3N2O3 — CID 36555013

IUPAC4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(Oc3nccc(C(F)(F)F)n3)ccc12
InChIInChI=1S/C16H11F3N2O3/c1-2-9-7-14(22)24-12-8-10(3-4-11(9)12)23-15-20-6-5-13(21-15)16(17,18)19/h3-8H,2H2,1H3
InChIKeyNKYFWXPFEINWPK-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.96
Rot. Bonds3

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

4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one (PubChem CID 36555013) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
PubChem CID36555013
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(Oc3nccc(C(F)(F)F)n3)ccc12
InChIInChI=1S/C16H11F3N2O3/c1-2-9-7-14(22)24-12-8-10(3-4-11(9)12)23-15-20-6-5-13(21-15)16(17,18)19/h3-8H,2H2,1H3
InChIKeyNKYFWXPFEINWPK-UHFFFAOYSA-N
XLogP3.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.96
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-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36552436
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methanamine
CID 64586060
(4-ethyl-2-oxochromen-7-yl) pyrazine-2-carboxylate
CID 18077800
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
7-(6-chloro-2-methylpyrimidin-4-yl)oxy-4-propylchromen-2-one
CID 133280797
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 140761254

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
The IUPAC name of 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one (CID 36555013) is 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
The canonical SMILES for 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one is CCc1cc(=O)oc2cc(Oc3nccc(C(F)(F)F)n3)ccc12.
What is the InChIKey of 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
The InChIKey is NKYFWXPFEINWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c1-2-9-7-14(22)24-12-8-10(3-4-11(9)12)23-15-20-6-5-13(21-15)16(17,18)19/h3-8H,2H2,1H3.
What are the key properties of 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one?
4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one has a molecular weight of 336.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one is sourced from PubChem (CID 36555013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).