methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate

C12H8ClFN2O3 — CID 118982953

IUPACmethyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1cccc(Oc2nc(Cl)ncc2F)c1
InChIInChI=1S/C12H8ClFN2O3/c1-18-11(17)7-3-2-4-8(5-7)19-10-9(14)6-15-12(13)16-10/h2-6H,1H3
InChIKeyTVCPMBYJTILIAJ-UHFFFAOYSA-N
MW282.66 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate

methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate (PubChem CID 118982953) has the molecular formula C12H8ClFN2O3 and a molecular weight of 282.66 g/mol. Its IUPAC name is methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate
PubChem CID118982953
Molecular FormulaC12H8ClFN2O3
Molecular Weight282.66 g/mol
Exact Mass282.02
IUPAC Namemethyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1cccc(Oc2nc(Cl)ncc2F)c1
InChIInChI=1S/C12H8ClFN2O3/c1-18-11(17)7-3-2-4-8(5-7)19-10-9(14)6-15-12(13)16-10/h2-6H,1H3
InChIKeyTVCPMBYJTILIAJ-UHFFFAOYSA-N
XLogP2.85
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
3-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763336
4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]benzaldehyde
CID 1714314
(E)-3-(dimethylamino)-1-[3-(2-pyrimidinyloxy)phenyl]-2-propen-1-one
CID 1487580
3-[(2-Chloro-5-fluoropyrimidin-4-yl)oxy]-4-methoxybenzaldehyde
CID 1714536
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 2410139
Methyl (2E)-2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyprop-2-enoate
CID 11782200
5-Fluoro-2,4-bis(3-methylphenoxy)pyrimidine
CID 679767
3-[(4,6-Dimethoxypyrimidin-2-YL)oxy]benzoic acid, methyl ester
CID 4157470
[3-[(2,4-Diaminopyrimidin-5-yl)methyl]phenyl] benzoate
CID 44337557
Methyl 2-((4-chloropyrimidin-5-yl)oxy)-5-fluorobenzoate
CID 132212694
3-(Pyrimidin-2-yloxy)benzoic acid
CID 2763560

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate (CID 118982953) is methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate is COC(=O)c1cccc(Oc2nc(Cl)ncc2F)c1.
What is the InChIKey of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate?
The InChIKey is TVCPMBYJTILIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O3/c1-18-11(17)7-3-2-4-8(5-7)19-10-9(14)6-15-12(13)16-10/h2-6H,1H3.
What are the key properties of methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate?
methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate has a molecular weight of 282.66 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 118982953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).