ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate

C13H15NO2 — CID 178079590

IUPACethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate
SMILESC/C=N/C(=C\C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-14-12(10-13(15)16-4-2)11-8-6-5-7-9-11/h3,5-10H,4H2,1-2H3/b12-10-,14-3+
InChIKeyRAHHWFJZMWZFHV-NUVBYJENSA-N
MW217.27 g/mol
LogP2.68
Rot. Bonds4

About ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate

ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate (PubChem CID 178079590) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate
PubChem CID178079590
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate
SMILESC/C=N/C(=C\C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-14-12(10-13(15)16-4-2)11-8-6-5-7-9-11/h3,5-10H,4H2,1-2H3/b12-10-,14-3+
InChIKeyRAHHWFJZMWZFHV-NUVBYJENSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[[methyl(diphenyl)-λ5-phosphanylidene]amino]-3-phenylprop-2-enoate
CID 101408691
ethyl (E)-3-[bis(dimethylamino)methylideneamino]-3-phenylprop-2-enoate
CID 135034117
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (E)-4-oxo-4-phenyl-3-trimethylsilylbut-2-enoate
CID 101412880
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate (CID 178079590) is ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate is C/C=N/C(=C\C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate?
The InChIKey is RAHHWFJZMWZFHV-NUVBYJENSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-14-12(10-13(15)16-4-2)11-8-6-5-7-9-11/h3,5-10H,4H2,1-2H3/b12-10-,14-3+.
What are the key properties of ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate?
ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(ethylideneamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 178079590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).