methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate

C14H14N2O4 — CID 101171958

IUPACmethyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)COC/C=C/c1ccccc1
InChIInChI=1S/C14H14N2O4/c1-19-14(18)13(16-15)12(17)10-20-9-5-8-11-6-3-2-4-7-11/h2-8H,9-10H2,1H3/b8-5+
InChIKeyXTEMGHANGVQFCR-VMPITWQZSA-N
MW274.28 g/mol
LogP1.13
Rot. Bonds7

About methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate

methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate (PubChem CID 101171958) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
PubChem CID101171958
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)COC/C=C/c1ccccc1
InChIInChI=1S/C14H14N2O4/c1-19-14(18)13(16-15)12(17)10-20-9-5-8-11-6-3-2-4-7-11/h2-8H,9-10H2,1H3/b8-5+
InChIKeyXTEMGHANGVQFCR-VMPITWQZSA-N
XLogP1.13
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
CID 86607496
(Z)-3-(methoxymethyl)-4-[(E)-3-phenylprop-2-enoxy]but-2-enoic acid
CID 126526206
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
N-methyl-2-[[(E)-3-phenylprop-2-enoxy]methyl]prop-2-en-1-amine
CID 103074243
1-(3-phenylprop-2-enoxy)propan-2-ol
CID 70377991
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579
1-(2-fluorophenyl)-2-(3-phenylprop-2-enoxy)ethanone
CID 76931527
[(E)-3-(2-methoxyethoxymethoxy)prop-1-enyl]benzene
CID 11310604
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 170900338
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate?
The IUPAC name of methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate (CID 101171958) is methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate.
What is the SMILES notation for methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate?
The canonical SMILES for methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate is COC(=O)C(=[N+]=[N-])C(=O)COC/C=C/c1ccccc1.
What is the InChIKey of methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate?
The InChIKey is XTEMGHANGVQFCR-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-19-14(18)13(16-15)12(17)10-20-9-5-8-11-6-3-2-4-7-11/h2-8H,9-10H2,1H3/b8-5+.
What are the key properties of methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate?
methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate has a molecular weight of 274.28 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-oxo-4-[(E)-3-phenylprop-2-enoxy]butanoate is sourced from PubChem (CID 101171958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).