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

C21H22N2O5 — CID 6062149

IUPAC(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCCOc1ccccc1OC
InChIInChI=1S/C21H22N2O5/c1-3-26-20-13-15(12-16(14-22)21(23)24)8-9-19(20)28-11-10-27-18-7-5-4-6-17(18)25-2/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24)/b16-12+
InChIKeyDXMRHUTWIFJILF-FOWTUZBSSA-N
MW382.42 g/mol
LogP2.94
Rot. Bonds10

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

(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 6062149) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
PubChem CID6062149
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCCOc1ccccc1OC
InChIInChI=1S/C21H22N2O5/c1-3-26-20-13-15(12-16(14-22)21(23)24)8-9-19(20)28-11-10-27-18-7-5-4-6-17(18)25-2/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24)/b16-12+
InChIKeyDXMRHUTWIFJILF-FOWTUZBSSA-N
XLogP2.94
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide (CID 6062149) is (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCCOc1ccccc1OC.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?
The InChIKey is DXMRHUTWIFJILF-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-26-20-13-15(12-16(14-22)21(23)24)8-9-19(20)28-11-10-27-18-7-5-4-6-17(18)25-2/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24)/b16-12+.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6062149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).