ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate

C22H19NO4 — CID 102366516

IUPACethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OC(Cc1cc2ccccc2o1)c1ccc(C#N)cc1
InChIInChI=1S/C22H19NO4/c1-2-25-22(24)11-12-26-21(17-9-7-16(15-23)8-10-17)14-19-13-18-5-3-4-6-20(18)27-19/h3-13,21H,2,14H2,1H3/b12-11+
InChIKeyNPYSYVVYWAAKAV-VAWYXSNFSA-N
MW361.40 g/mol
LogP4.68
Rot. Bonds7

About ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate

ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate (PubChem CID 102366516) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate
PubChem CID102366516
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Nameethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OC(Cc1cc2ccccc2o1)c1ccc(C#N)cc1
InChIInChI=1S/C22H19NO4/c1-2-25-22(24)11-12-26-21(17-9-7-16(15-23)8-10-17)14-19-13-18-5-3-4-6-20(18)27-19/h3-13,21H,2,14H2,1H3/b12-11+
InChIKeyNPYSYVVYWAAKAV-VAWYXSNFSA-N
XLogP4.68
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-ylmethyl 2-(4-cyanophenoxy)acetate
CID 27148547
N-(1-benzofuran-2-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 86994457
1-benzofuran-2-ylmethyl 2-ethylbutanoate
CID 86918284
N-[(2S)-1-(1-benzofuran-2-yl)propan-2-yl]-3-cyanobenzamide
CID 124761350
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate
CID 50924324
N'-[2-(4-cyanophenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 26847603
N-(4-cyanophenyl)-N-methyl-1-benzofuran-2-carboxamide
CID 62983453
ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8587280
ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821597
ethyl (2R)-3-[(1S)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821596

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate (CID 102366516) is ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate is CCOC(=O)/C=C/OC(Cc1cc2ccccc2o1)c1ccc(C#N)cc1.
What is the InChIKey of ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate?
The InChIKey is NPYSYVVYWAAKAV-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-25-22(24)11-12-26-21(17-9-7-16(15-23)8-10-17)14-19-13-18-5-3-4-6-20(18)27-19/h3-13,21H,2,14H2,1H3/b12-11+.
What are the key properties of ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate?
ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate has a molecular weight of 361.40 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(1-benzofuran-2-yl)-1-(4-cyanophenyl)ethoxy]prop-2-enoate is sourced from PubChem (CID 102366516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).