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

C35H37NO5S — CID 131728888

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

methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 131728888) has the molecular formula C35H37NO5S and a molecular weight of 583.75 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• PubChem CID: 131728888
• Molecular Formula: C35H37NO5S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.24
• IUPAC Name: methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN3CCOCC3)cc2)c2ccc(SC3CC3)cc2)cc1C
• InChI: InChI=1S/C35H37NO5S/c1-26-24-30(11-16-34(26)41-25-35(37)38-2)40-21-17-33(29-9-12-31(13-10-29)42-32-14-15-32)28-7-5-27(6-8-28)4-3-18-36-19-22-39-23-20-36/h5-13,16-17,24,32H,14-15,18-23,25H2,1-2H3/b33-17+
• InChIKey: FJTSUKAJQNBENB-ATZGPIRCSA-N
• XLogP: 6.00
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 131728888) is methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN3CCOCC3)cc2)c2ccc(SC3CC3)cc2)cc1C.

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

The InChIKey is FJTSUKAJQNBENB-ATZGPIRCSA-N. The full InChI is InChI=1S/C35H37NO5S/c1-26-24-30(11-16-34(26)41-25-35(37)38-2)40-21-17-33(29-9-12-31(13-10-29)42-32-14-15-32)28-7-5-27(6-8-28)4-3-18-36-19-22-39-23-20-36/h5-13,16-17,24,32H,14-15,18-23,25H2,1-2H3/b33-17+.

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

methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 583.75 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 131728888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).