methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate

C21H14F3NO3 — CID 10691467

IUPACmethyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1C#CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H14F3NO3/c1-27-20(26)19(25-28-2)17-13-7-5-10-15(17)9-3-4-11-16-12-6-8-14-18(16)21(22,23)24/h5-8,10,12-14H,1-2H3/b25-19+
InChIKeySOYLFBFGNFMIGC-NCELDCMTSA-N
MW385.34 g/mol
LogP3.63
Rot. Bonds3

About methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate (PubChem CID 10691467) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate
PubChem CID10691467
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1C#CC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H14F3NO3/c1-27-20(26)19(25-28-2)17-13-7-5-10-15(17)9-3-4-11-16-12-6-8-14-18(16)21(22,23)24/h5-8,10,12-14H,1-2H3/b25-19+
InChIKeySOYLFBFGNFMIGC-NCELDCMTSA-N
XLogP3.63
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate (CID 10691467) is methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccccc1C#CC#Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate?
The InChIKey is SOYLFBFGNFMIGC-NCELDCMTSA-N. The full InChI is InChI=1S/C21H14F3NO3/c1-27-20(26)19(25-28-2)17-13-7-5-10-15(17)9-3-4-11-16-12-6-8-14-18(16)21(22,23)24/h5-8,10,12-14H,1-2H3/b25-19+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate has a molecular weight of 385.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-diynyl]phenyl]acetate is sourced from PubChem (CID 10691467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).