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

C18H21F3N2O5 — CID 135706141

IUPACbutyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCCCOC(=O)C(/C=N/CCC)=C(/O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C18H21F3N2O5/c1-4-6-8-28-18(25)11(9-22-7-5-2)17(24)12-13(19)10(3)14(20)15(21)16(12)23(26)27/h9,24H,4-8H2,1-3H3/b17-11+,22-9+
InChIKeyITKPVZGYGUKJSV-ZXUQKTFBSA-N
MW402.37 g/mol
LogP4.41
Rot. Bonds9

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

butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (PubChem CID 135706141) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
PubChem CID135706141
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Namebutyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESCCCCOC(=O)C(/C=N/CCC)=C(/O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C18H21F3N2O5/c1-4-6-8-28-18(25)11(9-22-7-5-2)17(24)12-13(19)10(3)14(20)15(21)16(12)23(26)27/h9,24H,4-8H2,1-3H3/b17-11+,22-9+
InChIKeyITKPVZGYGUKJSV-ZXUQKTFBSA-N
XLogP4.41
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 149253601
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 90722820
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
CID 149163271
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
CID 135468704
butyl 3-bromo-2-oxopropanoate
CID 23332070
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
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

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (CID 135706141) is butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is CCCCOC(=O)C(/C=N/CCC)=C(/O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is ITKPVZGYGUKJSV-ZXUQKTFBSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-4-6-8-28-18(25)11(9-22-7-5-2)17(24)12-13(19)10(3)14(20)15(21)16(12)23(26)27/h9,24H,4-8H2,1-3H3/b17-11+,22-9+.
What are the key properties of butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 402.37 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 135706141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).