ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate

C15H16FN3O4 — CID 8812468

IUPACethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C15H16FN3O4/c1-3-22-15(21)11(8-17)9-18-19-14(20)10(2)23-13-6-4-12(16)5-7-13/h4-7,9-10,18H,3H2,1-2H3,(H,19,20)/b11-9+/t10-/m0/s1
InChIKeySVGPOXOLJCKLCC-SPQRFVMMSA-N
MW321.31 g/mol
LogP1.18
Rot. Bonds7

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

ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate (PubChem CID 8812468) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
PubChem CID8812468
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Nameethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C15H16FN3O4/c1-3-22-15(21)11(8-17)9-18-19-14(20)10(2)23-13-6-4-12(16)5-7-13/h4-7,9-10,18H,3H2,1-2H3,(H,19,20)/b11-9+/t10-/m0/s1
InChIKeySVGPOXOLJCKLCC-SPQRFVMMSA-N
XLogP1.18
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812117
ethyl (E)-2-cyano-3-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8811910
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl 4-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutanoate
CID 9091729
N-cyano-2-(4-fluorophenoxy)propanamide
CID 79193914
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
2-(4-fluorophenoxy)-N-propylpropanamide
CID 21366860
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate (CID 8812468) is ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate?
The InChIKey is SVGPOXOLJCKLCC-SPQRFVMMSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-3-22-15(21)11(8-17)9-18-19-14(20)10(2)23-13-6-4-12(16)5-7-13/h4-7,9-10,18H,3H2,1-2H3,(H,19,20)/b11-9+/t10-/m0/s1.
What are the key properties of ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate has a molecular weight of 321.31 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]prop-2-enoate is sourced from PubChem (CID 8812468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).