ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate

C21H21NO5 — CID 7317179

IUPACethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCCOc2cccc(OC)c2)cc1
InChIInChI=1S/C21H21NO5/c1-3-25-21(23)17(15-22)13-16-7-9-18(10-8-16)26-11-12-27-20-6-4-5-19(14-20)24-2/h4-10,13-14H,3,11-12H2,1-2H3/b17-13+
InChIKeyFEHDVYOIVIBLGO-GHRIWEEISA-N
MW367.40 g/mol
LogP3.62
Rot. Bonds9

About ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate (PubChem CID 7317179) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
PubChem CID7317179
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCCOc2cccc(OC)c2)cc1
InChIInChI=1S/C21H21NO5/c1-3-25-21(23)17(15-22)13-16-7-9-18(10-8-16)26-11-12-27-20-6-4-5-19(14-20)24-2/h4-10,13-14H,3,11-12H2,1-2H3/b17-13+
InChIKeyFEHDVYOIVIBLGO-GHRIWEEISA-N
XLogP3.62
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
CID 4269752
2-(3-bromophenoxy)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506324
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
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-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate (CID 7317179) is ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OCCOc2cccc(OC)c2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate?
The InChIKey is FEHDVYOIVIBLGO-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-25-21(23)17(15-22)13-16-7-9-18(10-8-16)26-11-12-27-20-6-4-5-19(14-20)24-2/h4-10,13-14H,3,11-12H2,1-2H3/b17-13+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate has a molecular weight of 367.40 g/mol, XLogP of 3.62, 9 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-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 7317179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).