(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C25H25N3O4 — CID 170916513

IUPAC(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C\c2ccc(OCCCOc3c(C)cccc3C)cc2)no1
InChIInChI=1S/C25H25N3O4/c1-17-6-4-7-18(2)24(17)31-13-5-12-30-22-10-8-20(9-11-22)15-21(16-26)25(29)27-23-14-19(3)32-28-23/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,28,29)/b21-15-
InChIKeyPWPRMRAMKZPDDA-QNGOZBTKSA-N
MW431.49 g/mol
LogP4.99
Rot. Bonds9

About (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 170916513) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
PubChem CID170916513
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C(C#N)=C\c2ccc(OCCCOc3c(C)cccc3C)cc2)no1
InChIInChI=1S/C25H25N3O4/c1-17-6-4-7-18(2)24(17)31-13-5-12-30-22-10-8-20(9-11-22)15-21(16-26)25(29)27-23-14-19(3)32-28-23/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,28,29)/b21-15-
InChIKeyPWPRMRAMKZPDDA-QNGOZBTKSA-N
XLogP4.99
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
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)-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-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420
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
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(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
(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-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333654

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 170916513) is (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is Cc1cc(NC(=O)/C(C#N)=C\c2ccc(OCCCOc3c(C)cccc3C)cc2)no1.
What is the InChIKey of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
The InChIKey is PWPRMRAMKZPDDA-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-17-6-4-7-18(2)24(17)31-13-5-12-30-22-10-8-20(9-11-22)15-21(16-26)25(29)27-23-14-19(3)32-28-23/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,28,29)/b21-15-.
What are the key properties of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 431.49 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 170916513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).