ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

C25H25NO6 — CID 19195441

IUPACethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C25H25NO6/c1-4-29-22-12-10-18(16-23(22)30-5-2)11-13-24(27)32-21-9-7-8-19(15-21)14-20(17-26)25(28)31-6-3/h7-16H,4-6H2,1-3H3/b13-11+,20-14+
InChIKeyANRYBALTKYHNEK-WRMRRPGHSA-N
MW435.48 g/mol
LogP4.57
Rot. Bonds10

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

ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (PubChem CID 19195441) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
PubChem CID19195441
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Nameethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C25H25NO6/c1-4-29-22-12-10-18(16-23(22)30-5-2)11-13-24(27)32-21-9-7-8-19(15-21)14-20(17-26)25(28)31-6-3/h7-16H,4-6H2,1-3H3/b13-11+,20-14+
InChIKeyANRYBALTKYHNEK-WRMRRPGHSA-N
XLogP4.57
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.57
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 (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
[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-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
ethyl (E)-2-cyano-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 19177699
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
[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-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (CID 19195441) is ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)/C=C/c2ccc(OCC)c(OCC)c2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The InChIKey is ANRYBALTKYHNEK-WRMRRPGHSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-29-22-12-10-18(16-23(22)30-5-2)11-13-24(27)32-21-9-7-8-19(15-21)14-20(17-26)25(28)31-6-3/h7-16H,4-6H2,1-3H3/b13-11+,20-14+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate has a molecular weight of 435.48 g/mol, XLogP of 4.57, 10 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-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).