methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate

C16H18F3N3O5 — CID 69119857

IUPACmethyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)NN=CCc1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O5/c1-4-27-15(25)22-20-6-5-10-7-11(14(24)26-3)13(21-9(2)23)8-12(10)16(17,18)19/h6-8H,4-5H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyPLOQYGYPXBWXOD-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate

methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate (PubChem CID 69119857) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate
PubChem CID69119857
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)NN=CCc1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O5/c1-4-27-15(25)22-20-6-5-10-7-11(14(24)26-3)13(21-9(2)23)8-12(10)16(17,18)19/h6-8H,4-5H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyPLOQYGYPXBWXOD-UHFFFAOYSA-N
XLogP2.72
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
CID 87381917
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
CID 158073078
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026
ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
CID 166531649
ethane;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-[(Z)-1-(methylamino)but-1-enyl]-4-(trifluoromethyl)benzoate
CID 143307128
ethyl N-(2-chloroethylideneamino)carbamate
CID 3017310
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918
methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
CID 164542000
ethyl 2-[2,4-diacetamido-5-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 2749627
methyl 2-[[3-acetyl-2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethoxy)benzoate
CID 166682358

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate (CID 69119857) is methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate is CCOC(=O)NN=CCc1cc(C(=O)OC)c(NC(C)=O)cc1C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate?
The InChIKey is PLOQYGYPXBWXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-4-27-15(25)22-20-6-5-10-7-11(14(24)26-3)13(21-9(2)23)8-12(10)16(17,18)19/h6-8H,4-5H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate?
methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate has a molecular weight of 389.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 69119857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).