ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate

C18H14BrClFNO3 — CID 149163520

IUPACethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)=C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H14BrClFNO3/c1-2-25-18(24)15(10-22-13-6-4-12(21)5-7-13)17(23)14-8-3-11(19)9-16(14)20/h3-10,23H,2H2,1H3/b17-15?,22-10+
InChIKeyBFLUHFXIIJVQDX-NLONAJMXSA-N
MW426.67 g/mol
LogP5.48
Rot. Bonds5

About ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate

ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate (PubChem CID 149163520) has the molecular formula C18H14BrClFNO3 and a molecular weight of 426.67 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
PubChem CID149163520
Molecular FormulaC18H14BrClFNO3
Molecular Weight426.67 g/mol
Exact Mass424.98
IUPAC Nameethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)=C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H14BrClFNO3/c1-2-25-18(24)15(10-22-13-6-4-12(21)5-7-13)17(23)14-8-3-11(19)9-16(14)20/h3-10,23H,2H2,1H3/b17-15?,22-10+
InChIKeyBFLUHFXIIJVQDX-NLONAJMXSA-N
XLogP5.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.48
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 (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135624465
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135546184
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl (Z)-2-[(3,4-dimethylphenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135434068
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate (CID 149163520) is ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)=C(O)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The InChIKey is BFLUHFXIIJVQDX-NLONAJMXSA-N. The full InChI is InChI=1S/C18H14BrClFNO3/c1-2-25-18(24)15(10-22-13-6-4-12(21)5-7-13)17(23)14-8-3-11(19)9-16(14)20/h3-10,23H,2H2,1H3/b17-15?,22-10+.
What are the key properties of ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate has a molecular weight of 426.67 g/mol, XLogP of 5.48, 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-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 149163520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).