(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide

C19H18N2O6 — CID 46248637

IUPAC(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide
SMILESCCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C19H18N2O6/c1-3-27-15-7-4-13(5-8-15)17(22)11-18(23)19(24)20-16-9-6-14(21(25)26)10-12(16)2/h4-11,22H,3H2,1-2H3,(H,20,24)/b17-11-
InChIKeyLWCWTMYAWFPFTI-BOPFTXTBSA-N
MW370.36 g/mol
LogP3.41
Rot. Bonds7

About (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide

(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide (PubChem CID 46248637) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide
PubChem CID46248637
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide
SMILESCCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C19H18N2O6/c1-3-27-15-7-4-13(5-8-15)17(22)11-18(23)19(24)20-16-9-6-14(21(25)26)10-12(16)2/h4-11,22H,3H2,1-2H3,(H,20,24)/b17-11-
InChIKeyLWCWTMYAWFPFTI-BOPFTXTBSA-N
XLogP3.41
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide?
The IUPAC name of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide (CID 46248637) is (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide?
The canonical SMILES for (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide is CCOc1ccc(/C(O)=C/C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide?
The InChIKey is LWCWTMYAWFPFTI-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-3-27-15-7-4-13(5-8-15)17(22)11-18(23)19(24)20-16-9-6-14(21(25)26)10-12(16)2/h4-11,22H,3H2,1-2H3,(H,20,24)/b17-11-.
What are the key properties of (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide?
(Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide has a molecular weight of 370.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-ethoxyphenyl)-4-hydroxy-N-(2-methyl-4-nitrophenyl)-2-oxobut-3-enamide is sourced from PubChem (CID 46248637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).