methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate

C16H16N2O8 — CID 134489839

IUPACmethyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)Nc1ccc(NC(=O)/C=C(/O)C(=O)OC)cc1
InChIInChI=1S/C16H16N2O8/c1-25-15(23)11(19)7-13(21)17-9-3-5-10(6-4-9)18-14(22)8-12(20)16(24)26-2/h3-8,19-20H,1-2H3,(H,17,21)(H,18,22)/b11-7-,12-8+
InChIKeyXQRCDOWHLORNJW-NTLHZVPKSA-N
MW364.31 g/mol
LogP0.79
Rot. Bonds6

About methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate

methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate (PubChem CID 134489839) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate
PubChem CID134489839
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Namemethyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)Nc1ccc(NC(=O)/C=C(/O)C(=O)OC)cc1
InChIInChI=1S/C16H16N2O8/c1-25-15(23)11(19)7-13(21)17-9-3-5-10(6-4-9)18-14(22)8-12(20)16(24)26-2/h3-8,19-20H,1-2H3,(H,17,21)(H,18,22)/b11-7-,12-8+
InChIKeyXQRCDOWHLORNJW-NTLHZVPKSA-N
XLogP0.79
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 159127009
dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate
CID 101039758
(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid
CID 82335606
(Z)-3-(4-methoxyanilino)-N-(4-methoxyphenyl)-5-oxohex-2-enamide
CID 110167930
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(Z)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54710314
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide
CID 47144064
methyl (Z)-4-[4-[[(Z)-4-methoxy-2,3-dimethyl-4-oxobut-2-enoyl]amino]anilino]-2,3-dimethyl-4-oxobut-2-enoate
CID 134489536
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
N-phenyl-3-trimethylsilyloxybut-2-enamide
CID 169452273
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate (CID 134489839) is methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)Nc1ccc(NC(=O)/C=C(/O)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate?
The InChIKey is XQRCDOWHLORNJW-NTLHZVPKSA-N. The full InChI is InChI=1S/C16H16N2O8/c1-25-15(23)11(19)7-13(21)17-9-3-5-10(6-4-9)18-14(22)8-12(20)16(24)26-2/h3-8,19-20H,1-2H3,(H,17,21)(H,18,22)/b11-7-,12-8+.
What are the key properties of methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate?
methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate has a molecular weight of 364.31 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 134489839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).