ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate

C23H21NO5 — CID 1193401

IUPACethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OCC)c1
InChIInChI=1S/C23H21NO5/c1-3-27-21-15-18(14-19(16-24)23(26)28-4-2)10-12-20(21)29-22(25)13-11-17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3/b13-11+,19-14+
InChIKeyVOUOIQHCFXIGRV-DCODIGEKSA-N
MW391.42 g/mol
LogP4.17
Rot. Bonds8

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

ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate (PubChem CID 1193401) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
PubChem CID1193401
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Nameethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OCC)c1
InChIInChI=1S/C23H21NO5/c1-3-27-21-15-18(14-19(16-24)23(26)28-4-2)10-12-20(21)29-22(25)13-11-17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3/b13-11+,19-14+
InChIKeyVOUOIQHCFXIGRV-DCODIGEKSA-N
XLogP4.17
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195441
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19172336
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
ethyl (E)-2-cyano-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 19177699
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate (CID 1193401) is ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OCC)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate?
The InChIKey is VOUOIQHCFXIGRV-DCODIGEKSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-27-21-15-18(14-19(16-24)23(26)28-4-2)10-12-20(21)29-22(25)13-11-17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3/b13-11+,19-14+.
What are the key properties of ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate has a molecular weight of 391.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 1193401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).