ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate

C17H21N3O5 — CID 8812117

IUPACethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)[C@@H](C)Oc1ccc(OCC)cc1
InChIInChI=1S/C17H21N3O5/c1-4-23-14-6-8-15(9-7-14)25-12(3)16(21)20-19-11-13(10-18)17(22)24-5-2/h6-9,11-12,19H,4-5H2,1-3H3,(H,20,21)/b13-11+/t12-/m1/s1
InChIKeyQGALOKYIDGDZKQ-RVROTUBLSA-N
MW347.37 g/mol
LogP1.44
Rot. Bonds9

About ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate (PubChem CID 8812117) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
PubChem CID8812117
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)[C@@H](C)Oc1ccc(OCC)cc1
InChIInChI=1S/C17H21N3O5/c1-4-23-14-6-8-15(9-7-14)25-12(3)16(21)20-19-11-13(10-18)17(22)24-5-2/h6-9,11-12,19H,4-5H2,1-3H3,(H,20,21)/b13-11+/t12-/m1/s1
InChIKeyQGALOKYIDGDZKQ-RVROTUBLSA-N
XLogP1.44
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812468
ethyl (E)-2-cyano-3-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8811910
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343881
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]cyclobutanecarbohydrazide
CID 9343438
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]cyclobutanecarbohydrazide
CID 9343434
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate (CID 8812117) is ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)[C@@H](C)Oc1ccc(OCC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate?
The InChIKey is QGALOKYIDGDZKQ-RVROTUBLSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-23-14-6-8-15(9-7-14)25-12(3)16(21)20-19-11-13(10-18)17(22)24-5-2/h6-9,11-12,19H,4-5H2,1-3H3,(H,20,21)/b13-11+/t12-/m1/s1.
What are the key properties of ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate has a molecular weight of 347.37 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate is sourced from PubChem (CID 8812117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).