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

C25H25N3O6 — CID 171333388

IUPAC2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cc(C)on2)cc(OC)c1OCCOc1cccc(C)c1
InChIInChI=1S/C25H25N3O6/c1-16-6-5-7-20(10-16)32-8-9-33-24-21(30-3)13-18(14-22(24)31-4)12-19(15-26)25(29)27-23-11-17(2)34-28-23/h5-7,10-14H,8-9H2,1-4H3,(H,27,28,29)
InChIKeyMCLDCHFRAXXIFQ-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.31
Rot. Bonds10

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

2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 171333388) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID171333388
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cc(C)on2)cc(OC)c1OCCOc1cccc(C)c1
InChIInChI=1S/C25H25N3O6/c1-16-6-5-7-20(10-16)32-8-9-33-24-21(30-3)13-18(14-22(24)31-4)12-19(15-26)25(29)27-23-11-17(2)34-28-23/h5-7,10-14H,8-9H2,1-4H3,(H,27,28,29)
InChIKeyMCLDCHFRAXXIFQ-UHFFFAOYSA-N
XLogP4.31
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
(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)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913305
(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)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916567
[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
CID 170917257
(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-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
CID 170916998
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 171331416
(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-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333285

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of 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) is 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2cc(C)on2)cc(OC)c1OCCOc1cccc(C)c1.
What is the InChIKey of 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is MCLDCHFRAXXIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-16-6-5-7-20(10-16)32-8-9-33-24-21(30-3)13-18(14-22(24)31-4)12-19(15-26)25(29)27-23-11-17(2)34-28-23/h5-7,10-14H,8-9H2,1-4H3,(H,27,28,29).
What are the key properties of 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 463.49 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 171333388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).