methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate

C18H20N2O6 — CID 177470894

IUPACmethyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1/N=C/C(C(=O)OC)=C(/C)O)=C(\C)O
InChIInChI=1S/C18H20N2O6/c1-11(21)13(17(23)25-3)9-19-15-7-5-6-8-16(15)20-10-14(12(2)22)18(24)26-4/h5-10,21-22H,1-4H3/b13-11+,14-12+,19-9+,20-10+
InChIKeyYIRJJVDYCFYLHH-MKKFUWRGSA-N
MW360.37 g/mol
LogP3.10
Rot. Bonds6

About methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate

methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate (PubChem CID 177470894) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
PubChem CID177470894
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
SMILESCOC(=O)C(/C=N/c1ccccc1/N=C/C(C(=O)OC)=C(/C)O)=C(\C)O
InChIInChI=1S/C18H20N2O6/c1-11(21)13(17(23)25-3)9-19-15-7-5-6-8-16(15)20-10-14(12(2)22)18(24)26-4/h5-10,21-22H,1-4H3/b13-11+,14-12+,19-9+,20-10+
InChIKeyYIRJJVDYCFYLHH-MKKFUWRGSA-N
XLogP3.10
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 135500470
tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate
CID 135843473
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
CID 166436991
methyl (E)-2-[(4-chlorophenyl)methyliminomethyl]-3-hydroxybut-2-enoate
CID 137276913
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
(Z)-3-hydroxy-N-phenyl-2-(phenyliminomethyl)but-2-enamide
CID 135427204
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135737510
benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135446187
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate (CID 177470894) is methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate is COC(=O)C(/C=N/c1ccccc1/N=C/C(C(=O)OC)=C(/C)O)=C(\C)O.
What is the InChIKey of methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate?
The InChIKey is YIRJJVDYCFYLHH-MKKFUWRGSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11(21)13(17(23)25-3)9-19-15-7-5-6-8-16(15)20-10-14(12(2)22)18(24)26-4/h5-10,21-22H,1-4H3/b13-11+,14-12+,19-9+,20-10+.
What are the key properties of methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate?
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate is sourced from PubChem (CID 177470894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).