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

C22H23NO7 — CID 8675189

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

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675189) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• PubChem CID: 8675189
• Molecular Formula: C22H23NO7
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.15
• IUPAC Name: [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• SMILES: COc1cccc(CNC(=O)COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c1
• InChI: InChI=1S/C22H23NO7/c1-26-17-5-3-4-16(10-17)13-23-20(24)14-30-21(25)7-6-15-11-18(27-2)22-19(12-15)28-8-9-29-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,24)/b7-6+
• InChIKey: VCKIFGZIJJGDHO-VOTSOKGWSA-N
• XLogP: 2.35
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675189) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

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

The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cccc(CNC(=O)COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c1.

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

The InChIKey is VCKIFGZIJJGDHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23NO7/c1-26-17-5-3-4-16(10-17)13-23-20(24)14-30-21(25)7-6-15-11-18(27-2)22-19(12-15)28-8-9-29-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,24)/b7-6+.

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

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 413.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).