(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid

C22H22N2O6 — CID 44889659

IUPAC(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
SMILESCNC(=O)/C=C(/C(=O)O)c1ccccc1.CNC(=O)/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/2C11H11NO3/c2*1-12-10(13)7-9(11(14)15)8-5-3-2-4-6-8/h2*2-7H,1H3,(H,12,13)(H,14,15)/b9-7+;9-7-
InChIKeyUXSSCCXWXIFEJI-ZKNQGMMFSA-N
MW410.43 g/mol
LogP1.80
Rot. Bonds6

About (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid

(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid (PubChem CID 44889659) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
PubChem CID44889659
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
SMILESCNC(=O)/C=C(/C(=O)O)c1ccccc1.CNC(=O)/C=C(\C(=O)O)c1ccccc1
InChIInChI=1S/2C11H11NO3/c2*1-12-10(13)7-9(11(14)15)8-5-3-2-4-6-8/h2*2-7H,1H3,(H,12,13)(H,14,15)/b9-7+;9-7-
InChIKeyUXSSCCXWXIFEJI-ZKNQGMMFSA-N
XLogP1.80
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
4-oxo-2-phenyl-4-(2-phenylhydrazinyl)but-2-enoic acid
CID 1484331
4-(ethoxyamino)-4-oxo-2-phenylbut-2-enoic acid
CID 54490390
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
N-methylbenzamide;molecular hydrogen
CID 142972595
(Z)-3-(methylamino)-3-phenylprop-2-enoic acid
CID 69082862
N-methylbenzamide
CID 11954
(E)-N',2-dimethyl-N-phenylbut-2-enediamide
CID 69341649
(Z)-3-(methylamino)-N,3-diphenylprop-2-enamide
CID 25157764
2-hydroxy-5-phenylhexa-2,4-dienedioic acid
CID 71424281
(Z)-1,2,4-triphenylbut-2-ene-1,4-dione
CID 5369696
6-methyl-2-phenylhepta-2,5-dienoic acid
CID 67553711

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid?
The IUPAC name of (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid (CID 44889659) is (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid is CNC(=O)/C=C(/C(=O)O)c1ccccc1.CNC(=O)/C=C(\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid?
The InChIKey is UXSSCCXWXIFEJI-ZKNQGMMFSA-N. The full InChI is InChI=1S/2C11H11NO3/c2*1-12-10(13)7-9(11(14)15)8-5-3-2-4-6-8/h2*2-7H,1H3,(H,12,13)(H,14,15)/b9-7+;9-7-.
What are the key properties of (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid?
(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid has a molecular weight of 410.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid is sourced from PubChem (CID 44889659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).