propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

C15H15F3N2O5 — CID 135706134

IUPACpropyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCCOC(=O)C(/C=N/C)=C(/O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O5/c1-4-5-25-15(22)8(6-19-3)14(21)9-10(16)7(2)11(17)12(18)13(9)20(23)24/h6,21H,4-5H2,1-3H3/b14-8+,19-6+
InChIKeyCZEYEKZXPWRWAO-DKTFNKRTSA-N
MW360.29 g/mol
LogP3.24
Rot. Bonds6

About propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (PubChem CID 135706134) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
PubChem CID135706134
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Namepropyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCCOC(=O)C(/C=N/C)=C(/O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O5/c1-4-5-25-15(22)8(6-19-3)14(21)9-10(16)7(2)11(17)12(18)13(9)20(23)24/h6,21H,4-5H2,1-3H3/b14-8+,19-6+
InChIKeyCZEYEKZXPWRWAO-DKTFNKRTSA-N
XLogP3.24
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 149253601
butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706141
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
methyl 2-[(tert-butylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148550347
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 90722820
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
CID 149163271
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate
CID 136612467
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (CID 135706134) is propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is CCCOC(=O)C(/C=N/C)=C(/O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is CZEYEKZXPWRWAO-DKTFNKRTSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c1-4-5-25-15(22)8(6-19-3)14(21)9-10(16)7(2)11(17)12(18)13(9)20(23)24/h6,21H,4-5H2,1-3H3/b14-8+,19-6+.
What are the key properties of propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 360.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 135706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).