ethyl (Z)-3-(4-methoxyanilino)but-2-enoate

C13H17NO3 — CID 5394780

IUPACethyl (Z)-3-(4-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1ccc(OC)cc1
InChIInChI=1S/C13H17NO3/c1-4-17-13(15)9-10(2)14-11-5-7-12(16-3)8-6-11/h5-9,14H,4H2,1-3H3/b10-9-
InChIKeyVCDKJCZDQCVIMW-KTKRTIGZSA-N
MW235.28 g/mol
LogP2.57
Rot. Bonds5

About ethyl (Z)-3-(4-methoxyanilino)but-2-enoate

ethyl (Z)-3-(4-methoxyanilino)but-2-enoate (PubChem CID 5394780) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methoxyanilino)but-2-enoate
PubChem CID5394780
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (Z)-3-(4-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1ccc(OC)cc1
InChIInChI=1S/C13H17NO3/c1-4-17-13(15)9-10(2)14-11-5-7-12(16-3)8-6-11/h5-9,14H,4H2,1-3H3/b10-9-
InChIKeyVCDKJCZDQCVIMW-KTKRTIGZSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.57
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

ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
CID 12654232
ethane;ethyl (Z)-3-[(4-methoxyphenyl)methylamino]but-2-enoate;(E)-2-methoxybut-2-ene
CID 145270486
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methoxyanilino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methoxyanilino)but-2-enoate (CID 5394780) is ethyl (Z)-3-(4-methoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methoxyanilino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methoxyanilino)but-2-enoate is CCOC(=O)/C=C(/C)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (Z)-3-(4-methoxyanilino)but-2-enoate?
The InChIKey is VCDKJCZDQCVIMW-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-13(15)9-10(2)14-11-5-7-12(16-3)8-6-11/h5-9,14H,4H2,1-3H3/b10-9-.
What are the key properties of ethyl (Z)-3-(4-methoxyanilino)but-2-enoate?
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methoxyanilino)but-2-enoate is sourced from PubChem (CID 5394780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).