oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C17H13ClF4N2O5 — CID 23042412

IUPACoxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3CCOC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H13ClF4N2O5/c1-23-13(17(20,21)22)6-14(25)24(16(23)27)12-4-9(10(18)5-11(12)19)15(26)29-8-2-3-28-7-8/h4-6,8H,2-3,7H2,1H3
InChIKeyUEJQOFONAWGQPB-UHFFFAOYSA-N
MW436.75 g/mol
LogP2.29
Rot. Bonds3

About oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 23042412) has the molecular formula C17H13ClF4N2O5 and a molecular weight of 436.75 g/mol. Its IUPAC name is oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Nameoxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID23042412
Molecular FormulaC17H13ClF4N2O5
Molecular Weight436.75 g/mol
Exact Mass436.04
IUPAC Nameoxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3CCOC3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H13ClF4N2O5/c1-23-13(17(20,21)22)6-14(25)24(16(23)27)12-4-9(10(18)5-11(12)19)15(26)29-8-2-3-28-7-8/h4-6,8H,2-3,7H2,1H3
InChIKeyUEJQOFONAWGQPB-UHFFFAOYSA-N
XLogP2.29
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 170444611
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
CID 170121574
[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 87460821
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 23042412) is oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)OC3CCOC3)c(Cl)cc2F)c1=O.
What is the InChIKey of oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is UEJQOFONAWGQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O5/c1-23-13(17(20,21)22)6-14(25)24(16(23)27)12-4-9(10(18)5-11(12)19)15(26)29-8-2-3-28-7-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 436.75 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 23042412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).