ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)

C12H12O2Pd — CID 135028184

IUPACethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)
SMILES[CH2-]/C(=C\c1[c-]cccc1)C(=O)OCC.[Pd+2]
InChIInChI=1S/C12H12O2.Pd/c1-3-14-12(13)10(2)9-11-7-5-4-6-8-11;/h4-7,9H,2-3H2,1H3;/q-2;+2/b10-9+;
InChIKeyIHKXJVVICWZOJX-RRABGKBLSA-N
MW294.65 g/mol
LogP2.26
Rot. Bonds3

About ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)

ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+) (PubChem CID 135028184) has the molecular formula C12H12O2Pd and a molecular weight of 294.65 g/mol. Its IUPAC name is ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+).

Molecular Properties

Compound Nameethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)
PubChem CID135028184
Molecular FormulaC12H12O2Pd
Molecular Weight294.65 g/mol
Exact Mass293.99
IUPAC Nameethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)
SMILES[CH2-]/C(=C\c1[c-]cccc1)C(=O)OCC.[Pd+2]
InChIInChI=1S/C12H12O2.Pd/c1-3-14-12(13)10(2)9-11-7-5-4-6-8-11;/h4-7,9H,2-3H2,1H3;/q-2;+2/b10-9+;
InChIKeyIHKXJVVICWZOJX-RRABGKBLSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15349
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CID 643851
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (Z)-2-ethoxy-3-phenoxyprop-2-enoate
CID 142680808
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
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ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)?
The IUPAC name of ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+) (CID 135028184) is ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+).
What is the SMILES notation for ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)?
The canonical SMILES for ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+) is [CH2-]/C(=C\c1[c-]cccc1)C(=O)OCC.[Pd+2].
What is the InChIKey of ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)?
The InChIKey is IHKXJVVICWZOJX-RRABGKBLSA-N. The full InChI is InChI=1S/C12H12O2.Pd/c1-3-14-12(13)10(2)9-11-7-5-4-6-8-11;/h4-7,9H,2-3H2,1H3;/q-2;+2/b10-9+;.
What are the key properties of ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+)?
ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+) has a molecular weight of 294.65 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methanidyl-3-phenylprop-2-enoate;palladium(2+) is sourced from PubChem (CID 135028184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).