ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate

C12H13NO3 — CID 136776858

IUPACethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-8,13-14H,2H2,1H3/b11-10?,13-8+
InChIKeyVZGCEVACHYUYHO-MJBZOSNMSA-N
MW219.24 g/mol
LogP2.17
Rot. Bonds4

About ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate

ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate (PubChem CID 136776858) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
PubChem CID136776858
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-8,13-14H,2H2,1H3/b11-10?,13-8+
InChIKeyVZGCEVACHYUYHO-MJBZOSNMSA-N
XLogP2.17
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
CID 135837105
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate (CID 136776858) is ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate is [H]/N=C/C(C(=O)OCC)=C(O)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate?
The InChIKey is VZGCEVACHYUYHO-MJBZOSNMSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-8,13-14H,2H2,1H3/b11-10?,13-8+.
What are the key properties of ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate?
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate is sourced from PubChem (CID 136776858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).