methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate

C12H13NO4 — CID 851837

IUPACmethyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1OC
InChIInChI=1S/C12H13NO4/c1-16-10-6-4-3-5-9(10)13-11(14)7-8-12(15)17-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyPWNWFRQTBNZKLW-BQYQJAHWSA-N
MW235.24 g/mol
LogP1.36
Rot. Bonds4

About methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate

methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 851837) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
PubChem CID851837
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1ccccc1OC
InChIInChI=1S/C12H13NO4/c1-16-10-6-4-3-5-9(10)13-11(14)7-8-12(15)17-2/h3-8H,1-2H3,(H,13,14)/b8-7+
InChIKeyPWNWFRQTBNZKLW-BQYQJAHWSA-N
XLogP1.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triethylstannyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 162640109
(2E,4E)-N-(2-methoxyphenyl)hexa-2,4-dienamide
CID 17358788
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
(E)-N-(2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9453588
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
2-imino-N-(2-methoxyphenyl)acetamide
CID 145295181
methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
CID 851932
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
ethane;(2-methoxyphenyl)urea
CID 143063924
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407
methyl 4-methoxy-3-(2-methoxyanilino)but-2-enoate
CID 67832148

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate (CID 851837) is methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccccc1OC.
What is the InChIKey of methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is PWNWFRQTBNZKLW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-10-6-4-3-5-9(10)13-11(14)7-8-12(15)17-2/h3-8H,1-2H3,(H,13,14)/b8-7+.
What are the key properties of methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate?
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 851837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).