ethyl (E)-3-anilino-3-ethoxyprop-2-enoate

C13H17NO3 — CID 134965234

IUPACethyl (E)-3-anilino-3-ethoxyprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccccc1)OCC
InChIInChI=1S/C13H17NO3/c1-3-16-12(10-13(15)17-4-2)14-11-8-6-5-7-9-11/h5-10,14H,3-4H2,1-2H3/b12-10+
InChIKeyZNFDFRWDUOKUSK-ZRDIBKRKSA-N
MW235.28 g/mol
LogP2.54
Rot. Bonds6

About ethyl (E)-3-anilino-3-ethoxyprop-2-enoate

ethyl (E)-3-anilino-3-ethoxyprop-2-enoate (PubChem CID 134965234) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (E)-3-anilino-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilino-3-ethoxyprop-2-enoate
PubChem CID134965234
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (E)-3-anilino-3-ethoxyprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccccc1)OCC
InChIInChI=1S/C13H17NO3/c1-3-16-12(10-13(15)17-4-2)14-11-8-6-5-7-9-11/h5-10,14H,3-4H2,1-2H3/b12-10+
InChIKeyZNFDFRWDUOKUSK-ZRDIBKRKSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 134921259
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl 3-anilino-5-phenylpent-2-enoate
CID 174917860
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
CID 70595910
ethyl 3-anilino-3-(trimethylsilylmethylamino)prop-2-enoate
CID 23254114
ethyl 3-anilinodec-2-enoate
CID 68860790
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
3-anilino-3-ethoxyprop-2-enenitrile
CID 130012976
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl (Z)-3-amino-3-(2-benzoylhydrazinyl)prop-2-enoate
CID 20849886

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anilino-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-anilino-3-ethoxyprop-2-enoate (CID 134965234) is ethyl (E)-3-anilino-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilino-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-anilino-3-ethoxyprop-2-enoate is CCOC(=O)/C=C(\Nc1ccccc1)OCC.
What is the InChIKey of ethyl (E)-3-anilino-3-ethoxyprop-2-enoate?
The InChIKey is ZNFDFRWDUOKUSK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-16-12(10-13(15)17-4-2)14-11-8-6-5-7-9-11/h5-10,14H,3-4H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-3-anilino-3-ethoxyprop-2-enoate?
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilino-3-ethoxyprop-2-enoate is sourced from PubChem (CID 134965234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).