methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate

C27H36ClN3O6 — CID 143639156

About methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate

methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate (PubChem CID 143639156) has the molecular formula C27H36ClN3O6 and a molecular weight of 534.05 g/mol. Its IUPAC name is methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate.

Molecular Properties

• Compound Name: methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate
• PubChem CID: 143639156
• Molecular Formula: C27H36ClN3O6
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.23
• IUPAC Name: methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate
• SMILES: CC/C=C(/N=C(\OC)c1cc(Cl)nc(OC(C)C)c1)c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1
• InChI: InChI=1S/C27H36ClN3O6/c1-7-8-22(30-27(35-6)20-11-23(28)31-25(12-20)37-16(2)3)19-9-17(4)26(18(5)10-19)36-15-21(33)13-29-24(34)14-32/h8-12,16,21,32-33H,7,13-15H2,1-6H3,(H,29,34)/b22-8+,30-27-
• InChIKey: GCWUCHHEWDSWON-STZUUPMWSA-N
• XLogP: 3.83
• TPSA: 122.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate?

The IUPAC name of methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate (CID 143639156) is methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate.

What is the SMILES notation for methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate?

The canonical SMILES for methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate is CC/C=C(/N=C(\OC)c1cc(Cl)nc(OC(C)C)c1)c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1.

What is the InChIKey of methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate?

The InChIKey is GCWUCHHEWDSWON-STZUUPMWSA-N. The full InChI is InChI=1S/C27H36ClN3O6/c1-7-8-22(30-27(35-6)20-11-23(28)31-25(12-20)37-16(2)3)19-9-17(4)26(18(5)10-19)36-15-21(33)13-29-24(34)14-32/h8-12,16,21,32-33H,7,13-15H2,1-6H3,(H,29,34)/b22-8+,30-27-.

What are the key properties of methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate?

methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate has a molecular weight of 534.05 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-N-[(E)-1-[4-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]-3,5-dimethylphenyl]but-1-enyl]-6-propan-2-yloxypyridine-4-carboximidate is sourced from PubChem (CID 143639156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).