methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate

C18H14F3NO4 — CID 86747146

IUPACmethyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate
SMILESCO/N=C(/c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)C(=O)OC
InChIInChI=1S/C18H14F3NO4/c1-25-17(24)16(23)14-9-4-3-8-13(14)15(22-26-2)11-6-5-7-12(10-11)18(19,20)21/h3-10H,1-2H3/b22-15-
InChIKeyZGSUSDCZCRCYNB-JCMHNJIXSA-N
MW365.31 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate

methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate (PubChem CID 86747146) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate
PubChem CID86747146
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Namemethyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate
SMILESCO/N=C(/c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)C(=O)OC
InChIInChI=1S/C18H14F3NO4/c1-25-17(24)16(23)14-9-4-3-8-13(14)15(22-26-2)11-6-5-7-12(10-11)18(19,20)21/h3-10H,1-2H3/b22-15-
InChIKeyZGSUSDCZCRCYNB-JCMHNJIXSA-N
XLogP3.46
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-methoxyimino-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 44368851
methyl (2E)-2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]acetate
CID 44368959
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 102307517
Methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate
CID 137292064
Methyl 2-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
CID 12789635
Methyl 2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 12789644
methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate
CID 22846608
Methyl 2-methoxyimino-2-[2-[4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 53998754
methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 54167798
methyl 2-[2-[N-aminooxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 54410029
Ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate
CID 59842433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate (CID 86747146) is methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate is CO/N=C(/c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate?
The InChIKey is ZGSUSDCZCRCYNB-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-25-17(24)16(23)14-9-4-3-8-13(14)15(22-26-2)11-6-5-7-12(10-11)18(19,20)21/h3-10H,1-2H3/b22-15-.
What are the key properties of methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate?
methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate has a molecular weight of 365.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(Z)-N-methoxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 86747146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).