methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

C33H35NO4S — CID 91530092

About methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate

methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 91530092) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• PubChem CID: 91530092
• Molecular Formula: C33H35NO4S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.23
• IUPAC Name: methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(OCC=C(c2ccc(C#CCN(C)C)cc2)c2ccc(SC3CC3)cc2)cc1C
• InChI: InChI=1S/C33H35NO4S/c1-24-22-28(13-18-32(24)38-23-33(35)36-4)37-21-19-31(27-11-14-29(15-12-27)39-30-16-17-30)26-9-7-25(8-10-26)6-5-20-34(2)3/h7-15,18-19,22,30H,16-17,20-21,23H2,1-4H3
• InChIKey: NNFNXZRJTVAFQS-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The IUPAC name of methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 91530092) is methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCC=C(c2ccc(C#CCN(C)C)cc2)c2ccc(SC3CC3)cc2)cc1C.

What is the InChIKey of methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The InChIKey is NNFNXZRJTVAFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4S/c1-24-22-28(13-18-32(24)38-23-33(35)36-4)37-21-19-31(27-11-14-29(15-12-27)39-30-16-17-30)26-9-7-25(8-10-26)6-5-20-34(2)3/h7-15,18-19,22,30H,16-17,20-21,23H2,1-4H3.

What are the key properties of methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 541.71 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 91530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).