ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

C15H16F3N3O5 — CID 148545897

IUPACethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCNN=CC(C(=O)OCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N3O5/c1-4-19-20-6-8(15(23)26-5-2)14(22)9-10(16)7(3)11(17)12(18)13(9)21(24)25/h6,19,22H,4-5H2,1-3H3
InChIKeyDTBFMUMMRZWUKI-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.75
Rot. Bonds7

About ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (PubChem CID 148545897) has the molecular formula C15H16F3N3O5 and a molecular weight of 375.30 g/mol. Its IUPAC name is ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
PubChem CID148545897
Molecular FormulaC15H16F3N3O5
Molecular Weight375.30 g/mol
Exact Mass375.10
IUPAC Nameethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCNN=CC(C(=O)OCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N3O5/c1-4-19-20-6-8(15(23)26-5-2)14(22)9-10(16)7(3)11(17)12(18)13(9)21(24)25/h6,19,22H,4-5H2,1-3H3
InChIKeyDTBFMUMMRZWUKI-UHFFFAOYSA-N
XLogP2.75
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
methyl 2-[(tert-butylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148550347
butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706141
propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 149253601
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 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
CID 149163271
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 91084855
[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate
CID 137099998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (CID 148545897) is ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is CCNN=CC(C(=O)OCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is DTBFMUMMRZWUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5/c1-4-19-20-6-8(15(23)26-5-2)14(22)9-10(16)7(3)11(17)12(18)13(9)21(24)25/h6,19,22H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 375.30 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 148545897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).