methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate

C13H15NO4 — CID 135500470

IUPACmethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
SMILESCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(C)O
InChIInChI=1S/C13H15NO4/c1-9(15)12(13(16)18-3)8-14-10-4-6-11(17-2)7-5-10/h4-8,15H,1-3H3/b12-9?,14-8+
InChIKeyGSBVCISVISKUBH-ORQPUGIGSA-N
MW249.27 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate

methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate (PubChem CID 135500470) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
PubChem CID135500470
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
SMILESCOC(=O)C(/C=N/c1ccc(OC)cc1)=C(C)O
InChIInChI=1S/C13H15NO4/c1-9(15)12(13(16)18-3)8-14-10-4-6-11(17-2)7-5-10/h4-8,15H,1-3H3/b12-9?,14-8+
InChIKeyGSBVCISVISKUBH-ORQPUGIGSA-N
XLogP2.40
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.40
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]but-2-enoate
CID 136799679
3-amino-2-[(4-methoxyphenyl)iminomethyl]but-2-enoic acid
CID 147710768
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
ethyl N-[(Z)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoyl]carbamate
CID 135907083
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
2-(4-methoxyphenyl)iminoacetate
CID 22600240
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
CID 166436991
tert-butyl 2-(4-methoxyphenyl)iminoacetate
CID 10879093
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate (CID 135500470) is methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate is COC(=O)C(/C=N/c1ccc(OC)cc1)=C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
The InChIKey is GSBVCISVISKUBH-ORQPUGIGSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)12(13(16)18-3)8-14-10-4-6-11(17-2)7-5-10/h4-8,15H,1-3H3/b12-9?,14-8+.
What are the key properties of methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate?
methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate is sourced from PubChem (CID 135500470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).