3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

C27H30ClN2O6P — CID 145200915

About 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (PubChem CID 145200915) has the molecular formula C27H30ClN2O6P and a molecular weight of 544.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
• PubChem CID: 145200915
• Molecular Formula: C27H30ClN2O6P
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.15
• IUPAC Name: 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
• SMILES: C=C(Cc1ccc(Cl)cc1)O/C(=N\C)c1c(O)c(-c2c(OC)cc(P)cc2OC)c(COCC)[nH]c1=O
• InChI: InChI=1S/C27H30ClN2O6P/c1-6-35-14-19-22(23-20(33-4)12-18(37)13-21(23)34-5)25(31)24(26(32)30-19)27(29-3)36-15(2)11-16-7-9-17(28)10-8-16/h7-10,12-13H,2,6,11,14,37H2,1,3-5H3,(H2,30,31,32)/b29-27-
• InChIKey: XFNISYMBZGYRAX-OHYPFYFLSA-N
• XLogP: 4.60
• TPSA: 102.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The IUPAC name of 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (CID 145200915) is 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

What is the SMILES notation for 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The canonical SMILES for 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is C=C(Cc1ccc(Cl)cc1)O/C(=N\C)c1c(O)c(-c2c(OC)cc(P)cc2OC)c(COCC)[nH]c1=O.

What is the InChIKey of 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The InChIKey is XFNISYMBZGYRAX-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H30ClN2O6P/c1-6-35-14-19-22(23-20(33-4)12-18(37)13-21(23)34-5)25(31)24(26(32)30-19)27(29-3)36-15(2)11-16-7-9-17(28)10-8-16/h7-10,12-13H,2,6,11,14,37H2,1,3-5H3,(H2,30,31,32)/b29-27-.

What are the key properties of 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate has a molecular weight of 544.97 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).