ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate

C25H27NO6 — CID 19176471

IUPACethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)OCC)cc2OCC)cc1
InChIInChI=1S/C25H27NO6/c1-4-7-18-8-11-21(12-9-18)31-17-24(27)32-22-13-10-19(15-23(22)29-5-2)14-20(16-26)25(28)30-6-3/h8-15H,4-7,17H2,1-3H3/b20-14+
InChIKeyGVTZOQNIVAYVPU-XSFVSMFZSA-N
MW437.49 g/mol
LogP4.49
Rot. Bonds11

About ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate (PubChem CID 19176471) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
PubChem CID19176471
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Nameethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)OCC)cc2OCC)cc1
InChIInChI=1S/C25H27NO6/c1-4-7-18-8-11-21(12-9-18)31-17-24(27)32-22-13-10-19(15-23(22)29-5-2)14-20(16-26)25(28)30-6-3/h8-15H,4-7,17H2,1-3H3/b20-14+
InChIKeyGVTZOQNIVAYVPU-XSFVSMFZSA-N
XLogP4.49
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate (CID 19176471) is ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate is CCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)OCC)cc2OCC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The InChIKey is GVTZOQNIVAYVPU-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-7-18-8-11-21(12-9-18)31-17-24(27)32-22-13-10-19(15-23(22)29-5-2)14-20(16-26)25(28)30-6-3/h8-15H,4-7,17H2,1-3H3/b20-14+.
What are the key properties of ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 437.49 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19176471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).