(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C26H27N3O5 — CID 170916504

IUPAC(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OCCOc1ccc(C)cc1C
InChIInChI=1S/C26H27N3O5/c1-5-31-24-15-20(14-21(16-27)26(30)28-25-13-19(4)34-29-25)7-9-23(24)33-11-10-32-22-8-6-17(2)12-18(22)3/h6-9,12-15H,5,10-11H2,1-4H3,(H,28,29,30)/b21-14-
InChIKeyAZVSZJSUHXULEY-STZFKDTASA-N
MW461.52 g/mol
LogP5.00
Rot. Bonds10

About (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 170916504) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID170916504
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OCCOc1ccc(C)cc1C
InChIInChI=1S/C26H27N3O5/c1-5-31-24-15-20(14-21(16-27)26(30)28-25-13-19(4)34-29-25)7-9-23(24)33-11-10-32-22-8-6-17(2)12-18(22)3/h6-9,12-15H,5,10-11H2,1-4H3,(H,28,29,30)/b21-14-
InChIKeyAZVSZJSUHXULEY-STZFKDTASA-N
XLogP5.00
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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
2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333277
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916109
3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333283
(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917516
3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333434
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420
2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331474
(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911647
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 170916504) is (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OCCOc1ccc(C)cc1C.
What is the InChIKey of (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is AZVSZJSUHXULEY-STZFKDTASA-N. The full InChI is InChI=1S/C26H27N3O5/c1-5-31-24-15-20(14-21(16-27)26(30)28-25-13-19(4)34-29-25)7-9-23(24)33-11-10-32-22-8-6-17(2)12-18(22)3/h6-9,12-15H,5,10-11H2,1-4H3,(H,28,29,30)/b21-14-.
What are the key properties of (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 170916504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).