methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate

C35H33NO7S — CID 67158555

About methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate

methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate (PubChem CID 67158555) has the molecular formula C35H33NO7S and a molecular weight of 611.72 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate
• PubChem CID: 67158555
• Molecular Formula: C35H33NO7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.20
• IUPAC Name: methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCOCC3)cc(C#Cc3ccc(S(C)(=O)=O)cc3)c2)cc1C
• InChI: InChI=1S/C35H33NO7S/c1-27-22-32(12-15-34(27)43-26-35(37)40-2)42-19-5-7-30-23-29(6-4-16-36-17-20-41-21-18-36)24-31(25-30)9-8-28-10-13-33(14-11-28)44(3,38)39/h10-15,22-25H,16-21,26H2,1-3H3
• InChIKey: BWTKGTDROKIAEU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate?

The IUPAC name of methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate (CID 67158555) is methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate is COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCOCC3)cc(C#Cc3ccc(S(C)(=O)=O)cc3)c2)cc1C.

What is the InChIKey of methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate?

The InChIKey is BWTKGTDROKIAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO7S/c1-27-22-32(12-15-34(27)43-26-35(37)40-2)42-19-5-7-30-23-29(6-4-16-36-17-20-41-21-18-36)24-31(25-30)9-8-28-10-13-33(14-11-28)44(3,38)39/h10-15,22-25H,16-21,26H2,1-3H3.

What are the key properties of methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate?

methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate has a molecular weight of 611.72 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate is sourced from PubChem (CID 67158555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).