methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate

C15H14F3NO5 — CID 135410048

IUPACmethyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
SMILESCCOC(=O)C(/C=N/c1ccccc1C(=O)OC)=C(/O)C(F)(F)F
InChIInChI=1S/C15H14F3NO5/c1-3-24-14(22)10(12(20)15(16,17)18)8-19-11-7-5-4-6-9(11)13(21)23-2/h4-8,20H,3H2,1-2H3/b12-10+,19-8+
InChIKeyCDVBSLCSNCEZCJ-AKHYEZBZSA-N
MW345.27 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate

methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate (PubChem CID 135410048) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
PubChem CID135410048
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
SMILESCCOC(=O)C(/C=N/c1ccccc1C(=O)OC)=C(/O)C(F)(F)F
InChIInChI=1S/C15H14F3NO5/c1-3-24-14(22)10(12(20)15(16,17)18)8-19-11-7-5-4-6-9(11)13(21)23-2/h4-8,20H,3H2,1-2H3/b12-10+,19-8+
InChIKeyCDVBSLCSNCEZCJ-AKHYEZBZSA-N
XLogP3.11
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
CID 135532942
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885
methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
CID 139070859
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate
CID 135464267
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 137182361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate (CID 135410048) is methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate is CCOC(=O)C(/C=N/c1ccccc1C(=O)OC)=C(/O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate?
The InChIKey is CDVBSLCSNCEZCJ-AKHYEZBZSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-3-24-14(22)10(12(20)15(16,17)18)8-19-11-7-5-4-6-9(11)13(21)23-2/h4-8,20H,3H2,1-2H3/b12-10+,19-8+.
What are the key properties of methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate?
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate has a molecular weight of 345.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate is sourced from PubChem (CID 135410048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).