[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C₂₅H₂₃NO₅ — CID 8517839

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 8517839) has the molecular formula C₂₅H₂₃NO₅ and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
• PubChem CID: 8517839
• Molecular Formula: C₂₅H₂₃NO₅
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.16
• IUPAC Name: [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
• SMILES: COc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(CNC(C)=O)cc3)ccc2c1
• InChI: InChI=1S/C25H23NO5/c1-17(27)26-15-19-4-7-20(8-5-19)24(28)16-31-25(29)12-6-18-3-9-22-14-23(30-2)11-10-21(22)13-18/h3-14H,15-16H2,1-2H3,(H,26,27)/b12-6+
• InChIKey: SEAKMJZGKHTXQP-WUXMJOGZSA-N
• XLogP: 3.92
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 8517839) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)c3ccc(CNC(C)=O)cc3)ccc2c1.

What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

The InChIKey is SEAKMJZGKHTXQP-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17(27)26-15-19-4-7-20(8-5-19)24(28)16-31-25(29)12-6-18-3-9-22-14-23(30-2)11-10-21(22)13-18/h3-14H,15-16H2,1-2H3,(H,26,27)/b12-6+.

What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 417.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 8517839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8517839 — identifiers, structure, computed properties (public domain)

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