(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide

C24H27NO5 — CID 31584941

About (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide (PubChem CID 31584941) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
• PubChem CID: 31584941
• Molecular Formula: C24H27NO5
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.19
• IUPAC Name: (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
• SMILES: CC(C)[C@H](NC(=O)/C=C/c1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27NO5/c1-16(2)24(18-6-8-20-22(15-18)30-13-12-29-20)25-23(26)9-5-17-4-7-19-21(14-17)28-11-3-10-27-19/h4-9,14-16,24H,3,10-13H2,1-2H3,(H,25,26)/b9-5+/t24-/m0/s1
• InChIKey: ZRVGQZRBMLTLMJ-LUAJHVPRSA-N
• XLogP: 4.15
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	4.15
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 (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide (CID 31584941) is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide is CC(C)[C@H](NC(=O)/C=C/c1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCCO2.

What is the InChIKey of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide?

The InChIKey is ZRVGQZRBMLTLMJ-LUAJHVPRSA-N. The full InChI is InChI=1S/C24H27NO5/c1-16(2)24(18-6-8-20-22(15-18)30-13-12-29-20)25-23(26)9-5-17-4-7-19-21(14-17)28-11-3-10-27-19/h4-9,14-16,24H,3,10-13H2,1-2H3,(H,25,26)/b9-5+/t24-/m0/s1.

What are the key properties of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide?

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide has a molecular weight of 409.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 31584941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).