methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate

C25H24O5 — CID 14857839

About methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate (PubChem CID 14857839) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
• PubChem CID: 14857839
• Molecular Formula: C25H24O5
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.16
• IUPAC Name: methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(COc2ccccc2)c1
• InChI: InChI=1S/C25H24O5/c1-27-18-24(25(26)28-2)23-14-7-6-10-20(23)17-30-22-13-8-9-19(15-22)16-29-21-11-4-3-5-12-21/h3-15,18H,16-17H2,1-2H3/b24-18+
• InChIKey: CXTGGKZJGCIWBJ-HKOYGPOVSA-N
• XLogP: 5.00
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate (CID 14857839) is methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(COc2ccccc2)c1.

What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate?

The InChIKey is CXTGGKZJGCIWBJ-HKOYGPOVSA-N. The full InChI is InChI=1S/C25H24O5/c1-27-18-24(25(26)28-2)23-14-7-6-10-20(23)17-30-22-13-8-9-19(15-22)16-29-21-11-4-3-5-12-21/h3-15,18H,16-17H2,1-2H3/b24-18+.

What are the key properties of methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate?

methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 14857839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).