[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate

C31H34N2O5 — CID 143982482

About [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate (PubChem CID 143982482) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
• PubChem CID: 143982482
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccccc2COc2ccc(CC3CCNCC3)cc2)cc1OC(C)=O
• InChI: InChI=1S/C31H34N2O5/c1-22(34)38-30-20-24(9-13-29(30)36-2)10-14-31(35)33-28-6-4-3-5-26(28)21-37-27-11-7-23(8-12-27)19-25-15-17-32-18-16-25/h3-14,20,25,32H,15-19,21H2,1-2H3,(H,33,35)/b14-10+
• InChIKey: MCKOCSLPVDFDRE-GXDHUFHOSA-N
• XLogP: 5.39
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?

The IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate (CID 143982482) is [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate.

What is the SMILES notation for [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?

The canonical SMILES for [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate is COc1ccc(/C=C/C(=O)Nc2ccccc2COc2ccc(CC3CCNCC3)cc2)cc1OC(C)=O.

What is the InChIKey of [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?

The InChIKey is MCKOCSLPVDFDRE-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-22(34)38-30-20-24(9-13-29(30)36-2)10-14-31(35)33-28-6-4-3-5-26(28)21-37-27-11-7-23(8-12-27)19-25-15-17-32-18-16-25/h3-14,20,25,32H,15-19,21H2,1-2H3,(H,33,35)/b14-10+.

What are the key properties of [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?

[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate has a molecular weight of 514.62 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 143982482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).