2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide

C23H26N2O4 — CID 3879516

IUPAC2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(N)=O)ccc1OCCOc1cc(C)cc(CC)c1
InChIInChI=1S/C23H26N2O4/c1-4-17-10-16(3)11-20(13-17)28-8-9-29-21-7-6-18(14-22(21)27-5-2)12-19(15-24)23(25)26/h6-7,10-14H,4-5,8-9H2,1-3H3,(H2,25,26)
InChIKeyIDRPSVSYQHTUIQ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.81
Rot. Bonds10

About 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 3879516) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
PubChem CID3879516
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(N)=O)ccc1OCCOc1cc(C)cc(CC)c1
InChIInChI=1S/C23H26N2O4/c1-4-17-10-16(3)11-20(13-17)28-8-9-29-21-7-6-18(14-22(21)27-5-2)12-19(15-24)23(25)26/h6-7,10-14H,4-5,8-9H2,1-3H3,(H2,25,26)
InChIKeyIDRPSVSYQHTUIQ-UHFFFAOYSA-N
XLogP3.81
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333285
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3704305
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 6144098
(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916440
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide (CID 3879516) is 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide is CCOc1cc(C=C(C#N)C(N)=O)ccc1OCCOc1cc(C)cc(CC)c1.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
The InChIKey is IDRPSVSYQHTUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-17-10-16(3)11-20(13-17)28-8-9-29-21-7-6-18(14-22(21)27-5-2)12-19(15-24)23(25)26/h6-7,10-14H,4-5,8-9H2,1-3H3,(H2,25,26).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 394.47 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3879516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).