ethyl (E)-4-(2-acetylphenoxy)but-2-enoate

C14H16O4 — CID 117061834

IUPACethyl (E)-4-(2-acetylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccccc1C(C)=O
InChIInChI=1S/C14H16O4/c1-3-17-14(16)9-6-10-18-13-8-5-4-7-12(13)11(2)15/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyZAEQJUBIRDPAMG-RMKNXTFCSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds6

About ethyl (E)-4-(2-acetylphenoxy)but-2-enoate

ethyl (E)-4-(2-acetylphenoxy)but-2-enoate (PubChem CID 117061834) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (E)-4-(2-acetylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-acetylphenoxy)but-2-enoate
PubChem CID117061834
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (E)-4-(2-acetylphenoxy)but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccccc1C(C)=O
InChIInChI=1S/C14H16O4/c1-3-17-14(16)9-6-10-18-13-8-5-4-7-12(13)11(2)15/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyZAEQJUBIRDPAMG-RMKNXTFCSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
CID 135012224
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E)-4-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]but-2-enoate
CID 70079176
ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
CID 161350115
ethyl N-[2-(2-acetylphenoxy)acetyl]carbamate
CID 7859274
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl (E)-5-(2-iodophenoxy)pent-2-enoate
CID 11508466

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-acetylphenoxy)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-acetylphenoxy)but-2-enoate (CID 117061834) is ethyl (E)-4-(2-acetylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-acetylphenoxy)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-acetylphenoxy)but-2-enoate is CCOC(=O)/C=C/COc1ccccc1C(C)=O.
What is the InChIKey of ethyl (E)-4-(2-acetylphenoxy)but-2-enoate?
The InChIKey is ZAEQJUBIRDPAMG-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-14(16)9-6-10-18-13-8-5-4-7-12(13)11(2)15/h4-9H,3,10H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-4-(2-acetylphenoxy)but-2-enoate?
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-acetylphenoxy)but-2-enoate is sourced from PubChem (CID 117061834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).