[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C₂₄H₂₇NO₆ — CID 8675073

About [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675073) has the molecular formula C₂₄H₂₇NO₆ and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• PubChem CID: 8675073
• Molecular Formula: C₂₄H₂₇NO₆
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.18
• IUPAC Name: [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc2c1OCCO2
• InChI: InChI=1S/C24H27NO6/c1-24(2,3)17-6-8-18(9-7-17)25-21(26)15-31-22(27)10-5-16-13-19(28-4)23-20(14-16)29-11-12-30-23/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,26)/b10-5+
• InChIKey: WFEQFRDHWSJZBV-BJMVGYQFSA-N
• XLogP: 3.96
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675073) is [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc2c1OCCO2.

What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The InChIKey is WFEQFRDHWSJZBV-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H27NO6/c1-24(2,3)17-6-8-18(9-7-17)25-21(26)15-31-22(27)10-5-16-13-19(28-4)23-20(14-16)29-11-12-30-23/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,26)/b10-5+.

What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8675073 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.