ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate

C19H18BrNO4 — CID 171853934

IUPACethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(/O)c1cccc(Br)c1
InChIInChI=1S/C19H18BrNO4/c1-3-25-19(23)17(18(22)13-5-4-6-14(20)11-13)12-21-15-7-9-16(24-2)10-8-15/h4-12,22H,3H2,1-2H3/b18-17+,21-12+
InChIKeyYABUYIPUUQDMGP-ORLWCNKFSA-N
MW404.26 g/mol
LogP4.69
Rot. Bonds6

About ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate

ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate (PubChem CID 171853934) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
PubChem CID171853934
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Nameethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(/O)c1cccc(Br)c1
InChIInChI=1S/C19H18BrNO4/c1-3-25-19(23)17(18(22)13-5-4-6-14(20)11-13)12-21-15-7-9-16(24-2)10-8-15/h4-12,22H,3H2,1-2H3/b18-17+,21-12+
InChIKeyYABUYIPUUQDMGP-ORLWCNKFSA-N
XLogP4.69
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl N-[(Z)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoyl]carbamate
CID 135907083
ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate
CID 166436997
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate (CID 171853934) is ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(/O)c1cccc(Br)c1.
What is the InChIKey of ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate?
The InChIKey is YABUYIPUUQDMGP-ORLWCNKFSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-3-25-19(23)17(18(22)13-5-4-6-14(20)11-13)12-21-15-7-9-16(24-2)10-8-15/h4-12,22H,3H2,1-2H3/b18-17+,21-12+.
What are the key properties of ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate?
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate has a molecular weight of 404.26 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 171853934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).