2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

C32H33NO5 — CID 23633279

About 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (PubChem CID 23633279) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
• PubChem CID: 23633279
• Molecular Formula: C32H33NO5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
• SMILES: Cc1ccc(/C(=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(C#CCN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C32H33NO5/c1-24-5-9-27(10-6-24)30(15-19-37-29-13-14-31(25(2)22-29)38-23-32(34)35)28-11-7-26(8-12-28)4-3-16-33-17-20-36-21-18-33/h5-15,22H,16-21,23H2,1-2H3,(H,34,35)/b30-15+
• InChIKey: LRBFNLOHWZKJIL-FJEPWZHXSA-N
• XLogP: 4.96
• 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	511.62
LogP ≤ 5	4.96
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-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (CID 23633279) is 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is Cc1ccc(/C(=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(C#CCN3CCOCC3)cc2)cc1.

What is the InChIKey of 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?

The InChIKey is LRBFNLOHWZKJIL-FJEPWZHXSA-N. The full InChI is InChI=1S/C32H33NO5/c1-24-5-9-27(10-6-24)30(15-19-37-29-13-14-31(25(2)22-29)38-23-32(34)35)28-11-7-26(8-12-28)4-3-16-33-17-20-36-21-18-33/h5-15,22H,16-21,23H2,1-2H3,(H,34,35)/b30-15+.

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

2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid has a molecular weight of 511.62 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is sourced from PubChem (CID 23633279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).