methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate

C17H17NO7 — CID 159127009

IUPACmethyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
SMILESCOC(=O)/C(O)=C\C(=O)Cc1ccc(NC(=O)/C=C(/O)C(C)=O)cc1
InChIInChI=1S/C17H17NO7/c1-10(19)14(21)9-16(23)18-12-5-3-11(4-6-12)7-13(20)8-15(22)17(24)25-2/h3-6,8-9,21-22H,7H2,1-2H3,(H,18,23)/b14-9+,15-8+
InChIKeyARBBAYDBNQBQDD-LPSKSUNQSA-N
MW347.32 g/mol
LogP1.38
Rot. Bonds7

About methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate

methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate (PubChem CID 159127009) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
PubChem CID159127009
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namemethyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
SMILESCOC(=O)/C(O)=C\C(=O)Cc1ccc(NC(=O)/C=C(/O)C(C)=O)cc1
InChIInChI=1S/C17H17NO7/c1-10(19)14(21)9-16(23)18-12-5-3-11(4-6-12)7-13(20)8-15(22)17(24)25-2/h3-6,8-9,21-22H,7H2,1-2H3,(H,18,23)/b14-9+,15-8+
InChIKeyARBBAYDBNQBQDD-LPSKSUNQSA-N
XLogP1.38
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate
CID 134489839
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
CID 157202015
ethyl (Z)-5-[4-[[(Z)-4-cyclopropyloxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 158635940
butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
CID 161229544
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(Z)-3-(4-methoxyanilino)-N-(4-methoxyphenyl)-5-oxohex-2-enamide
CID 110167930
methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 158635947
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
2-(4-acetamidophenyl)-N-(2,2-dimethoxyethyl)acetamide
CID 108792637
(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
CID 6346285
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
The IUPAC name of methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate (CID 159127009) is methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate is COC(=O)/C(O)=C\C(=O)Cc1ccc(NC(=O)/C=C(/O)C(C)=O)cc1.
What is the InChIKey of methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
The InChIKey is ARBBAYDBNQBQDD-LPSKSUNQSA-N. The full InChI is InChI=1S/C17H17NO7/c1-10(19)14(21)9-16(23)18-12-5-3-11(4-6-12)7-13(20)8-15(22)17(24)25-2/h3-6,8-9,21-22H,7H2,1-2H3,(H,18,23)/b14-9+,15-8+.
What are the key properties of methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate has a molecular weight of 347.32 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate is sourced from PubChem (CID 159127009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).