methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

C23H17F6N3O4 — CID 71654923

IUPACmethyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C23H17F6N3O4/c1-34-11-14(21(33)35-2)13-6-4-3-5-12(13)10-36-18-9-17(23(27,28)29)31-22(32-18)30-16-8-7-15(24)19(25)20(16)26/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b14-11+
InChIKeyNEAOWWGBPWZGJV-SDNWHVSQSA-N
MW513.39 g/mol
LogP5.40
Rot. Bonds8

About methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 71654923) has the molecular formula C23H17F6N3O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
PubChem CID71654923
Molecular FormulaC23H17F6N3O4
Molecular Weight513.39 g/mol
Exact Mass513.11
IUPAC Namemethyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C23H17F6N3O4/c1-34-11-14(21(33)35-2)13-6-4-3-5-12(13)10-36-18-9-17(23(27,28)29)31-22(32-18)30-16-8-7-15(24)19(25)20(16)26/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b14-11+
InChIKeyNEAOWWGBPWZGJV-SDNWHVSQSA-N
XLogP5.40
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (CID 71654923) is methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is NEAOWWGBPWZGJV-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H17F6N3O4/c1-34-11-14(21(33)35-2)13-6-4-3-5-12(13)10-36-18-9-17(23(27,28)29)31-22(32-18)30-16-8-7-15(24)19(25)20(16)26/h3-9,11H,10H2,1-2H3,(H,30,31,32)/b14-11+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 513.39 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[[2-(2,3,4-trifluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 71654923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).