ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

C16H17BrFNO3 — CID 157375204

IUPACethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)c1cc(C)c(Br)cc1F
InChIInChI=1S/C16H17BrFNO3/c1-3-22-16(21)12(8-19-10-4-5-10)15(20)11-6-9(2)13(17)7-14(11)18/h6-8,10,20H,3-5H2,1-2H3/b15-12?,19-8+
InChIKeyAKZXOQROZIJUDV-JYYWPLCWSA-N
MW370.22 g/mol
LogP3.96
Rot. Bonds5

About ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 157375204) has the molecular formula C16H17BrFNO3 and a molecular weight of 370.22 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID157375204
Molecular FormulaC16H17BrFNO3
Molecular Weight370.22 g/mol
Exact Mass369.04
IUPAC Nameethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)c1cc(C)c(Br)cc1F
InChIInChI=1S/C16H17BrFNO3/c1-3-22-16(21)12(8-19-10-4-5-10)15(20)11-6-9(2)13(17)7-14(11)18/h6-8,10,20H,3-5H2,1-2H3/b15-12?,19-8+
InChIKeyAKZXOQROZIJUDV-JYYWPLCWSA-N
XLogP3.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
CID 135879387
ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,4-trifluoro-6-methylcyclohexa-1,5-dien-1-yl)prop-2-enoate
CID 151025195
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate
CID 173338893
ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate
CID 173102125
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135485486
ethyl (E)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135773541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (CID 157375204) is ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(O)c1cc(C)c(Br)cc1F.
What is the InChIKey of ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is AKZXOQROZIJUDV-JYYWPLCWSA-N. The full InChI is InChI=1S/C16H17BrFNO3/c1-3-22-16(21)12(8-19-10-4-5-10)15(20)11-6-9(2)13(17)7-14(11)18/h6-8,10,20H,3-5H2,1-2H3/b15-12?,19-8+.
What are the key properties of ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 370.22 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 157375204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).