ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate

C18H15BrClNO3 — CID 135467083

IUPACethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Br)cc1)=C(/O)c1ccccc1Cl
InChIInChI=1S/C18H15BrClNO3/c1-2-24-18(23)15(11-21-13-9-7-12(19)8-10-13)17(22)14-5-3-4-6-16(14)20/h3-11,22H,2H2,1H3/b17-15+,21-11+
InChIKeyBVEWXVYKXGBPTP-PCAMWSOBSA-N
MW408.68 g/mol
LogP5.34
Rot. Bonds5

About ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate

ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate (PubChem CID 135467083) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
PubChem CID135467083
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Nameethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Br)cc1)=C(/O)c1ccccc1Cl
InChIInChI=1S/C18H15BrClNO3/c1-2-24-18(23)15(11-21-13-9-7-12(19)8-10-13)17(22)14-5-3-4-6-16(14)20/h3-11,22H,2H2,1H3/b17-15+,21-11+
InChIKeyBVEWXVYKXGBPTP-PCAMWSOBSA-N
XLogP5.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.68
LogP ≤ 55.34
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-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
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 (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135546184
3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
CID 152757459

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate (CID 135467083) is ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccc(Br)cc1)=C(/O)c1ccccc1Cl.
What is the InChIKey of ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is BVEWXVYKXGBPTP-PCAMWSOBSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c1-2-24-18(23)15(11-21-13-9-7-12(19)8-10-13)17(22)14-5-3-4-6-16(14)20/h3-11,22H,2H2,1H3/b17-15+,21-11+.
What are the key properties of ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate?
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 408.68 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135467083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).