3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C23H20ClN3O5 — CID 171333434

IUPAC3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1ccccc1OCCOc1ccc(C=C(C#N)C(=O)Nc2cc(C)on2)cc1Cl
InChIInChI=1S/C23H20ClN3O5/c1-15-11-22(27-32-15)26-23(28)17(14-25)12-16-7-8-19(18(24)13-16)30-9-10-31-21-6-4-3-5-20(21)29-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyBRQNOENCEUKLSU-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.65
Rot. Bonds9

About 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 171333434) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID171333434
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1ccccc1OCCOc1ccc(C=C(C#N)C(=O)Nc2cc(C)on2)cc1Cl
InChIInChI=1S/C23H20ClN3O5/c1-15-11-22(27-32-15)26-23(28)17(14-25)12-16-7-8-19(18(24)13-16)30-9-10-31-21-6-4-3-5-20(21)29-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyBRQNOENCEUKLSU-UHFFFAOYSA-N
XLogP4.65
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.65
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

(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
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420
(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
(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913697
(Z)-3-[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
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-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916504
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333388
(Z)-3-[3-chloro-4-[2-(2-methoxy-4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913615
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
[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
CID 170917257
[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
CID 170917344

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 171333434) is 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is COc1ccccc1OCCOc1ccc(C=C(C#N)C(=O)Nc2cc(C)on2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is BRQNOENCEUKLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-15-11-22(27-32-15)26-23(28)17(14-25)12-16-7-8-19(18(24)13-16)30-9-10-31-21-6-4-3-5-20(21)29-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,27,28).
What are the key properties of 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 453.88 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 171333434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).