(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium

C14H15N2O3+ — CID 54708516

IUPAC(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium
SMILESC/C=C/c1ccccc1/C(O)=C(\[N+]#N)C(=O)OCC
InChIInChI=1S/C14H14N2O3/c1-3-7-10-8-5-6-9-11(10)13(17)12(16-15)14(18)19-4-2/h3,5-9H,4H2,1-2H3/p+1/b7-3+
InChIKeyLGQRFXHKYGLTFJ-XVNBXDOJSA-O
MW259.29 g/mol
LogP3.36
Rot. Bonds4

About (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium

(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium (PubChem CID 54708516) has the molecular formula C14H15N2O3+ and a molecular weight of 259.29 g/mol. Its IUPAC name is (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium
PubChem CID54708516
Molecular FormulaC14H15N2O3+
Molecular Weight259.29 g/mol
Exact Mass259.11
IUPAC Name(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium
SMILESC/C=C/c1ccccc1/C(O)=C(\[N+]#N)C(=O)OCC
InChIInChI=1S/C14H14N2O3/c1-3-7-10-8-5-6-9-11(10)13(17)12(16-15)14(18)19-4-2/h3,5-9H,4H2,1-2H3/p+1/b7-3+
InChIKeyLGQRFXHKYGLTFJ-XVNBXDOJSA-O
XLogP3.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54678456
1-[2-[(Z)-prop-1-enyl]phenyl]propan-1-one
CID 164913701
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium?
The IUPAC name of (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium (CID 54708516) is (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium.
What is the SMILES notation for (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium?
The canonical SMILES for (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium is C/C=C/c1ccccc1/C(O)=C(\[N+]#N)C(=O)OCC.
What is the InChIKey of (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium?
The InChIKey is LGQRFXHKYGLTFJ-XVNBXDOJSA-O. The full InChI is InChI=1S/C14H14N2O3/c1-3-7-10-8-5-6-9-11(10)13(17)12(16-15)14(18)19-4-2/h3,5-9H,4H2,1-2H3/p+1/b7-3+.
What are the key properties of (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium?
(E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium has a molecular weight of 259.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-1-hydroxy-3-oxo-1-[2-[(E)-prop-1-enyl]phenyl]prop-1-ene-2-diazonium is sourced from PubChem (CID 54708516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).