ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate

C21H18O5 — CID 16560149

IUPACethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H18O5/c1-2-24-21(23)20-17(16-10-6-7-11-18(16)26-20)14-25-19(22)13-12-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+
InChIKeyACCJGHXNVDCQPC-OUKQBFOZSA-N
MW350.37 g/mol
LogP4.37
Rot. Bonds6

About ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 16560149) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID16560149
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Nameethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H18O5/c1-2-24-21(23)20-17(16-10-6-7-11-18(16)26-20)14-25-19(22)13-12-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+
InChIKeyACCJGHXNVDCQPC-OUKQBFOZSA-N
XLogP4.37
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8587280
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
ethyl 3-[[2-[(S)-methylsulfinyl]benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 11927023
ethyl 3-[(2-chloro-4-fluorobenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560216
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8509793
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 16560149) is ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is ACCJGHXNVDCQPC-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H18O5/c1-2-24-21(23)20-17(16-10-6-7-11-18(16)26-20)14-25-19(22)13-12-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3/b13-12+.
What are the key properties of ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16560149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).