ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate

C22H17NO5 — CID 8587280

IUPACethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C22H17NO5/c1-2-26-22(25)21-18(17-5-3-4-6-19(17)28-21)14-27-20(24)12-11-15-7-9-16(13-23)10-8-15/h3-12H,2,14H2,1H3/b12-11+
InChIKeyMJGNLMXFDHGTQE-VAWYXSNFSA-N
MW375.38 g/mol
LogP4.24
Rot. Bonds6

About ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8587280) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8587280
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Nameethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C22H17NO5/c1-2-26-22(25)21-18(17-5-3-4-6-19(17)28-21)14-27-20(24)12-11-15-7-9-16(13-23)10-8-15/h3-12H,2,14H2,1H3/b12-11+
InChIKeyMJGNLMXFDHGTQE-VAWYXSNFSA-N
XLogP4.24
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8587280) is ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is MJGNLMXFDHGTQE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H17NO5/c1-2-26-22(25)21-18(17-5-3-4-6-19(17)28-21)14-27-20(24)12-11-15-7-9-16(13-23)10-8-15/h3-12H,2,14H2,1H3/b12-11+.
What are the key properties of ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8587280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).