ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate

C18H11BrF5NO3 — CID 149163279

IUPACethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)=C(O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C18H11BrF5NO3/c1-2-28-18(27)10(7-25-13-4-3-8(20)5-11(13)21)17(26)9-6-12(22)16(24)14(19)15(9)23/h3-7,26H,2H2,1H3/b17-10?,25-7+
InChIKeyHOGRAAPPAXOGNG-KLCHNJQHSA-N
MW464.18 g/mol
LogP5.38
Rot. Bonds5

About ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate

ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate (PubChem CID 149163279) has the molecular formula C18H11BrF5NO3 and a molecular weight of 464.18 g/mol. Its IUPAC name is ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
PubChem CID149163279
Molecular FormulaC18H11BrF5NO3
Molecular Weight464.18 g/mol
Exact Mass462.98
IUPAC Nameethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1F)=C(O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C18H11BrF5NO3/c1-2-28-18(27)10(7-25-13-4-3-8(20)5-11(13)21)17(26)9-6-12(22)16(24)14(19)15(9)23/h3-7,26H,2H2,1H3/b17-10?,25-7+
InChIKeyHOGRAAPPAXOGNG-KLCHNJQHSA-N
XLogP5.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.18
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-hydroxy-2-[(3-hydroxynaphthalen-2-yl)iminomethyl]-3-(2,3,5-trifluorophenyl)prop-2-enoate
CID 152772361
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434
1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one
CID 152744903
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135520324
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 (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate (CID 149163279) is ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccc(F)cc1F)=C(O)c1cc(F)c(F)c(Br)c1F.
What is the InChIKey of ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The InChIKey is HOGRAAPPAXOGNG-KLCHNJQHSA-N. The full InChI is InChI=1S/C18H11BrF5NO3/c1-2-28-18(27)10(7-25-13-4-3-8(20)5-11(13)21)17(26)9-6-12(22)16(24)14(19)15(9)23/h3-7,26H,2H2,1H3/b17-10?,25-7+.
What are the key properties of ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate has a molecular weight of 464.18 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 149163279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).