ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate

C18H18BrNO3 — CID 154707933

IUPACethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
SMILESCCOC(=O)C(Br)/C(=N\c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-3-23-18(21)16(19)17(13-7-5-4-6-8-13)20-14-9-11-15(22-2)12-10-14/h4-12,16H,3H2,1-2H3/b20-17-
InChIKeyDNBUJHIXWOOQQL-JZJYNLBNSA-N
MW376.25 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate

ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate (PubChem CID 154707933) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
PubChem CID154707933
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Nameethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
SMILESCCOC(=O)C(Br)/C(=N\c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-3-23-18(21)16(19)17(13-7-5-4-6-8-13)20-14-9-11-15(22-2)12-10-14/h4-12,16H,3H2,1-2H3/b20-17-
InChIKeyDNBUJHIXWOOQQL-JZJYNLBNSA-N
XLogP4.14
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
CID 11686458
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
anisole;ethyl 2-methylpropanoate
CID 177064087
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
methyl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 11659050
propan-2-yl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 102078697
ethyl 2-(4-bromophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135078809
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate?
The IUPAC name of ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate (CID 154707933) is ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate?
The canonical SMILES for ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate is CCOC(=O)C(Br)/C(=N\c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate?
The InChIKey is DNBUJHIXWOOQQL-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-3-23-18(21)16(19)17(13-7-5-4-6-8-13)20-14-9-11-15(22-2)12-10-14/h4-12,16H,3H2,1-2H3/b20-17-.
What are the key properties of ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate?
ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate has a molecular weight of 376.25 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate is sourced from PubChem (CID 154707933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).