methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate

C23H18ClF3N2O5 — CID 15022624

IUPACmethyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1/C=N/Oc1ccccc1
InChIInChI=1S/C23H18ClF3N2O5/c1-14(22(30)31-2)32-20-11-18(33-21-19(24)10-16(13-28-21)23(25,26)27)9-8-15(20)12-29-34-17-6-4-3-5-7-17/h3-14H,1-2H3/b29-12+
InChIKeyOASODHQMCKHYKJ-XKJRVUDJSA-N
MW494.85 g/mol
LogP5.90
Rot. Bonds8

About methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate

methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate (PubChem CID 15022624) has the molecular formula C23H18ClF3N2O5 and a molecular weight of 494.85 g/mol. Its IUPAC name is methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate
PubChem CID15022624
Molecular FormulaC23H18ClF3N2O5
Molecular Weight494.85 g/mol
Exact Mass494.09
IUPAC Namemethyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1/C=N/Oc1ccccc1
InChIInChI=1S/C23H18ClF3N2O5/c1-14(22(30)31-2)32-20-11-18(33-21-19(24)10-16(13-28-21)23(25,26)27)9-8-15(20)12-29-34-17-6-4-3-5-7-17/h3-14H,1-2H3/b29-12+
InChIKeyOASODHQMCKHYKJ-XKJRVUDJSA-N
XLogP5.90
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate?
The IUPAC name of methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate (CID 15022624) is methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate is COC(=O)C(C)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1/C=N/Oc1ccccc1.
What is the InChIKey of methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate?
The InChIKey is OASODHQMCKHYKJ-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H18ClF3N2O5/c1-14(22(30)31-2)32-20-11-18(33-21-19(24)10-16(13-28-21)23(25,26)27)9-8-15(20)12-29-34-17-6-4-3-5-7-17/h3-14H,1-2H3/b29-12+.
What are the key properties of methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate?
methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate has a molecular weight of 494.85 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate is sourced from PubChem (CID 15022624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).