methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate

C16H11Cl2F3N2O3 — CID 54087839

IUPACmethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-25-15(24)14(23-26-2)10-5-8(3-4-11(10)17)13-12(18)6-9(7-22-13)16(19,20)21/h3-7H,1-2H3
InChIKeyMRSQKPZOWPJOKM-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.60
Rot. Bonds4

About methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate (PubChem CID 54087839) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate
PubChem CID54087839
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Namemethyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(=O)OC)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-25-15(24)14(23-26-2)10-5-8(3-4-11(10)17)13-12(18)6-9(7-22-13)16(19,20)21/h3-7H,1-2H3
InChIKeyMRSQKPZOWPJOKM-UHFFFAOYSA-N
XLogP4.60
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate (CID 54087839) is methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate is CON=C(C(=O)OC)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is MRSQKPZOWPJOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c1-25-15(24)14(23-26-2)10-5-8(3-4-11(10)17)13-12(18)6-9(7-22-13)16(19,20)21/h3-7H,1-2H3.
What are the key properties of methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 407.18 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 54087839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).