methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate

C17H13Cl2F3N2O2 — CID 91896577

IUPACmethyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate
SMILESCOC(=O)C(/C=N/c1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13Cl2F3N2O2/c1-9-12(18)4-3-5-14(9)23-8-11(16(25)26-2)15-13(19)6-10(7-24-15)17(20,21)22/h3-8,11H,1-2H3/b23-8+
InChIKeyUMFOIUUTTZKMLD-LIMNOBDPSA-N
MW405.20 g/mol
LogP5.37
Rot. Bonds4

About methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate

methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate (PubChem CID 91896577) has the molecular formula C17H13Cl2F3N2O2 and a molecular weight of 405.20 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate
PubChem CID91896577
Molecular FormulaC17H13Cl2F3N2O2
Molecular Weight405.20 g/mol
Exact Mass404.03
IUPAC Namemethyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate
SMILESCOC(=O)C(/C=N/c1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13Cl2F3N2O2/c1-9-12(18)4-3-5-14(9)23-8-11(16(25)26-2)15-13(19)6-10(7-24-15)17(20,21)22/h3-8,11H,1-2H3/b23-8+
InChIKeyUMFOIUUTTZKMLD-LIMNOBDPSA-N
XLogP5.37
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.20
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
The IUPAC name of methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate (CID 91896577) is methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
The canonical SMILES for methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate is COC(=O)C(/C=N/c1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
The InChIKey is UMFOIUUTTZKMLD-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O2/c1-9-12(18)4-3-5-14(9)23-8-11(16(25)26-2)15-13(19)6-10(7-24-15)17(20,21)22/h3-8,11H,1-2H3/b23-8+.
What are the key properties of methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate has a molecular weight of 405.20 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-methylphenyl)imino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate is sourced from PubChem (CID 91896577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).