methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate

C17H16F3N3O3 — CID 139885008

IUPACmethyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate
SMILESCO/N=C(/Cc1cccc(-c2ncc(C)c(C(F)(F)F)n2)c1)C(=O)OC
InChIInChI=1S/C17H16F3N3O3/c1-10-9-21-15(22-14(10)17(18,19)20)12-6-4-5-11(7-12)8-13(23-26-3)16(24)25-2/h4-7,9H,8H2,1-3H3/b23-13-
InChIKeyAEMAYMYHJBLHOM-QRVIBDJDSA-N
MW367.33 g/mol
LogP3.19
Rot. Bonds5

About methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate

methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate (PubChem CID 139885008) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate
PubChem CID139885008
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Namemethyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate
SMILESCO/N=C(/Cc1cccc(-c2ncc(C)c(C(F)(F)F)n2)c1)C(=O)OC
InChIInChI=1S/C17H16F3N3O3/c1-10-9-21-15(22-14(10)17(18,19)20)12-6-4-5-11(7-12)8-13(23-26-3)16(24)25-2/h4-7,9H,8H2,1-3H3/b23-13-
InChIKeyAEMAYMYHJBLHOM-QRVIBDJDSA-N
XLogP3.19
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate?
The IUPAC name of methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate (CID 139885008) is methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate?
The canonical SMILES for methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate is CO/N=C(/Cc1cccc(-c2ncc(C)c(C(F)(F)F)n2)c1)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate?
The InChIKey is AEMAYMYHJBLHOM-QRVIBDJDSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-10-9-21-15(22-14(10)17(18,19)20)12-6-4-5-11(7-12)8-13(23-26-3)16(24)25-2/h4-7,9H,8H2,1-3H3/b23-13-.
What are the key properties of methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate?
methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate has a molecular weight of 367.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-methoxyimino-3-[3-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]phenyl]propanoate is sourced from PubChem (CID 139885008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).