ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate

C14H16O4 — CID 3034576

IUPACethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
SMILESCCO/C=C(/C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-17-10-12(14(16)18-4-2)13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyYAHUDNWHZFLCBN-ZRDIBKRKSA-N
MW248.28 g/mol
LogP2.35
Rot. Bonds6

About ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate

ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate (PubChem CID 3034576) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
PubChem CID3034576
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
SMILESCCO/C=C(/C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-17-10-12(14(16)18-4-2)13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyYAHUDNWHZFLCBN-ZRDIBKRKSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
CID 70458532
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
CID 134890203
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate
CID 69184056

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate (CID 3034576) is ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate is CCO/C=C(/C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate?
The InChIKey is YAHUDNWHZFLCBN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-10-12(14(16)18-4-2)13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate?
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate is sourced from PubChem (CID 3034576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).