ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate

C18H22BrF2NO4 — CID 173102125

IUPACethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@H](CO)CC(C)C)=C(O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C18H22BrF2NO4/c1-4-26-18(25)13(8-22-11(9-23)5-10(2)3)17(24)12-6-14(19)16(21)7-15(12)20/h6-8,10-11,23-24H,4-5,9H2,1-3H3/b17-13?,22-8+/t11-/m0/s1
InChIKeyUBXIQVBETVZFHG-QFTRDLEBSA-N
MW434.28 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate

ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate (PubChem CID 173102125) has the molecular formula C18H22BrF2NO4 and a molecular weight of 434.28 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate
PubChem CID173102125
Molecular FormulaC18H22BrF2NO4
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Nameethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@H](CO)CC(C)C)=C(O)c1cc(Br)c(F)cc1F
InChIInChI=1S/C18H22BrF2NO4/c1-4-26-18(25)13(8-22-11(9-23)5-10(2)3)17(24)12-6-14(19)16(21)7-15(12)20/h6-8,10-11,23-24H,4-5,9H2,1-3H3/b17-13?,22-8+/t11-/m0/s1
InChIKeyUBXIQVBETVZFHG-QFTRDLEBSA-N
XLogP4.04
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 159228519
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate
CID 135443915
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl (Z)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059
ethyl (Z)-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 135974833

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate?
The IUPAC name of ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate (CID 173102125) is ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/[C@H](CO)CC(C)C)=C(O)c1cc(Br)c(F)cc1F.
What is the InChIKey of ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate?
The InChIKey is UBXIQVBETVZFHG-QFTRDLEBSA-N. The full InChI is InChI=1S/C18H22BrF2NO4/c1-4-26-18(25)13(8-22-11(9-23)5-10(2)3)17(24)12-6-14(19)16(21)7-15(12)20/h6-8,10-11,23-24H,4-5,9H2,1-3H3/b17-13?,22-8+/t11-/m0/s1.
What are the key properties of ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate?
ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate has a molecular weight of 434.28 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate is sourced from PubChem (CID 173102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).