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

C35H37NO5 — CID 91160101

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

methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 91160101) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• PubChem CID: 91160101
• Molecular Formula: C35H37NO5
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.27
• IUPAC Name: methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(OCC=C(c2ccc(C#CCN3CCOCC3)cc2)c2ccc(C3CC3)cc2)cc1C
• InChI: InChI=1S/C35H37NO5/c1-26-24-32(15-16-34(26)41-25-35(37)38-2)40-21-17-33(31-13-11-29(12-14-31)28-9-10-28)30-7-5-27(6-8-30)4-3-18-36-19-22-39-23-20-36/h5-8,11-17,24,28H,9-10,18-23,25H2,1-2H3
• InChIKey: DNUOSOQBUWBOHK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.62
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-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?

The IUPAC name of methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 91160101) is methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCC=C(c2ccc(C#CCN3CCOCC3)cc2)c2ccc(C3CC3)cc2)cc1C.

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

The InChIKey is DNUOSOQBUWBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO5/c1-26-24-32(15-16-34(26)41-25-35(37)38-2)40-21-17-33(31-13-11-29(12-14-31)28-9-10-28)30-7-5-27(6-8-30)4-3-18-36-19-22-39-23-20-36/h5-8,11-17,24,28H,9-10,18-23,25H2,1-2H3.

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

methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 551.68 g/mol, XLogP of 5.62, 10 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-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 91160101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).