methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C23H18F5N3O4 — CID 71654921

IUPACmethyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C23H18F5N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+
InChIKeyLSTPWIDEPDWCGY-FOWTUZBSSA-N
MW495.40 g/mol
LogP5.26
Rot. Bonds8

About methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71654921) has the molecular formula C23H18F5N3O4 and a molecular weight of 495.40 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID71654921
Molecular FormulaC23H18F5N3O4
Molecular Weight495.40 g/mol
Exact Mass495.12
IUPAC Namemethyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C23H18F5N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+
InChIKeyLSTPWIDEPDWCGY-FOWTUZBSSA-N
XLogP5.26
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Fluacrypyrim
CID 9954185
(2S)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-azaniumylpropanoate
CID 72199969
Methyl 4-((2-(benzylamino)-6-methylpyrimidin-4-yl)oxy)benzoate
CID 659862
methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
CID 71654849
methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
CID 71654923
methyl (E)-2-[2-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71654925
methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655004
methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655073
methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655074
methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655075
methyl (E)-3-methoxy-2-[2-[[5-methyl-2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
CID 71655076
ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate
CID 24745179

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71654921) is methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is LSTPWIDEPDWCGY-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H18F5N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+.
What are the key properties of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 495.40 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71654921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).