(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide

C21H20ClN3O4 — CID 55700686

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccccc2-c2noc(C)n2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClN3O4/c1-4-28-18-12-14(11-16(22)20(18)27-3)9-10-19(26)24-17-8-6-5-7-15(17)21-23-13(2)29-25-21/h5-12H,4H2,1-3H3,(H,24,26)/b10-9+
InChIKeyGZZBVUMHWGCTOM-MDZDMXLPSA-N
MW413.86 g/mol
LogP4.76
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide (PubChem CID 55700686) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
PubChem CID55700686
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccccc2-c2noc(C)n2)cc(Cl)c1OC
InChIInChI=1S/C21H20ClN3O4/c1-4-28-18-12-14(11-16(22)20(18)27-3)9-10-19(26)24-17-8-6-5-7-15(17)21-23-13(2)29-25-21/h5-12H,4H2,1-3H3,(H,24,26)/b10-9+
InChIKeyGZZBVUMHWGCTOM-MDZDMXLPSA-N
XLogP4.76
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 26888396
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 55766125

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide (CID 55700686) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccccc2-c2noc(C)n2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is GZZBVUMHWGCTOM-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-4-28-18-12-14(11-16(22)20(18)27-3)9-10-19(26)24-17-8-6-5-7-15(17)21-23-13(2)29-25-21/h5-12H,4H2,1-3H3,(H,24,26)/b10-9+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 413.86 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55700686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).