(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

C25H24ClN3O5 — CID 170916289

IUPAC(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
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Cl)c1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C25H24ClN3O5/c1-15-5-6-20(9-16(15)2)32-7-8-33-24-21(26)12-18(13-22(24)31-4)11-19(14-27)25(30)28-23-10-17(3)34-29-23/h5-6,9-13H,7-8H2,1-4H3,(H,28,29,30)/b19-11-
InChIKeySVBNTMTWYNBXTE-ODLFYWEKSA-N
MW481.94 g/mol
LogP5.27
Rot. Bonds9

About (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

(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 (PubChem CID 170916289) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170916289
Molecular FormulaC25H24ClN3O5
Molecular Weight481.94 g/mol
Exact Mass481.14
IUPAC Name(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
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Cl)c1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C25H24ClN3O5/c1-15-5-6-20(9-16(15)2)32-7-8-33-24-21(26)12-18(13-22(24)31-4)11-19(14-27)25(30)28-23-10-17(3)34-29-23/h5-6,9-13H,7-8H2,1-4H3,(H,28,29,30)/b19-11-
InChIKeySVBNTMTWYNBXTE-ODLFYWEKSA-N
XLogP5.27
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 55.27
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'}

Analyze (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 with MolForge

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Related Compounds

(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
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-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911726
(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-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
(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-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916513
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331530
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Cl)c1OCCOc1ccc(C)c(C)c1.
What is the InChIKey of (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?
The InChIKey is SVBNTMTWYNBXTE-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c1-15-5-6-20(9-16(15)2)32-7-8-33-24-21(26)12-18(13-22(24)31-4)11-19(14-27)25(30)28-23-10-17(3)34-29-23/h5-6,9-13H,7-8H2,1-4H3,(H,28,29,30)/b19-11-.
What are the key properties of (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?
(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 has a molecular weight of 481.94 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170916289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).