(Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide

C20H21NO5 — CID 46248696

IUPAC(Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCOc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H21NO5/c1-12-7-13(2)9-14(8-12)21-20(24)18(23)11-17(22)16-10-15(25-3)5-6-19(16)26-4/h5-11,22H,1-4H3,(H,21,24)/b17-11-
InChIKeyNOERPWXOHHNEDK-BOPFTXTBSA-N
MW355.39 g/mol
LogP3.43
Rot. Bonds6

About (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide

(Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 46248696) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID46248696
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCOc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H21NO5/c1-12-7-13(2)9-14(8-12)21-20(24)18(23)11-17(22)16-10-15(25-3)5-6-19(16)26-4/h5-11,22H,1-4H3,(H,21,24)/b17-11-
InChIKeyNOERPWXOHHNEDK-BOPFTXTBSA-N
XLogP3.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide (CID 46248696) is (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide is COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is NOERPWXOHHNEDK-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-7-13(2)9-14(8-12)21-20(24)18(23)11-17(22)16-10-15(25-3)5-6-19(16)26-4/h5-11,22H,1-4H3,(H,21,24)/b17-11-.
What are the key properties of (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide?
(Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 355.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 46248696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).