2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C31H30FNO5 — CID 67146619

About 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 67146619) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• PubChem CID: 67146619
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(OCC=C(c2ccc(F)cc2)c2ccc(C#CCN3CCOCC3)cc2)ccc1OCC(=O)O
• InChI: InChI=1S/C31H30FNO5/c1-23-21-28(12-13-30(23)38-22-31(34)35)37-18-14-29(26-8-10-27(32)11-9-26)25-6-4-24(5-7-25)3-2-15-33-16-19-36-20-17-33/h4-14,21H,15-20,22H2,1H3,(H,34,35)
• InChIKey: UAQOKKXVCNQHIP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 67146619) is 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCC=C(c2ccc(F)cc2)c2ccc(C#CCN3CCOCC3)cc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

The InChIKey is UAQOKKXVCNQHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO5/c1-23-21-28(12-13-30(23)38-22-31(34)35)37-18-14-29(26-8-10-27(32)11-9-26)25-6-4-24(5-7-25)3-2-15-33-16-19-36-20-17-33/h4-14,21H,15-20,22H2,1H3,(H,34,35).

What are the key properties of 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?

2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 67146619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).