(E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide

C17H23NO5 — CID 56683429

IUPAC(E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide
SMILESCOc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-17(2,3)18-16(20)12(19)9-7-11-8-10-13(21-4)15(23-6)14(11)22-5/h7-10H,1-6H3,(H,18,20)/b9-7+
InChIKeyJWKJRGLOWHNOCY-VQHVLOKHSA-N
MW321.37 g/mol
LogP2.21
Rot. Bonds6

About (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide

(E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide (PubChem CID 56683429) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide
PubChem CID56683429
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide
SMILESCOc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-17(2,3)18-16(20)12(19)9-7-11-8-10-13(21-4)15(23-6)14(11)22-5/h7-10H,1-6H3,(H,18,20)/b9-7+
InChIKeyJWKJRGLOWHNOCY-VQHVLOKHSA-N
XLogP2.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3905301
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
N-(4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3285237
(E)-N-(2,4-dimethylpentan-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6068482
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126415125
(E)-N-[1-(4-methylphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 46772437
(E)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 94019784

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide?
The IUPAC name of (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide (CID 56683429) is (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide.
What is the SMILES notation for (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide?
The canonical SMILES for (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide is COc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)c(OC)c1OC.
What is the InChIKey of (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide?
The InChIKey is JWKJRGLOWHNOCY-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)18-16(20)12(19)9-7-11-8-10-13(21-4)15(23-6)14(11)22-5/h7-10H,1-6H3,(H,18,20)/b9-7+.
What are the key properties of (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide?
(E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide has a molecular weight of 321.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-2-oxo-4-(2,3,4-trimethoxyphenyl)but-3-enamide is sourced from PubChem (CID 56683429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).