(E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C21H22N2O5 — CID 8850781

About (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 8850781) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
• PubChem CID: 8850781
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.15
• IUPAC Name: (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
• SMILES: Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)o1
• InChI: InChI=1S/C21H22N2O5/c1-15-6-7-16(27-15)8-9-20(24)22-10-12-23(13-11-22)21(25)19-14-26-17-4-2-3-5-18(17)28-19/h2-9,19H,10-14H2,1H3/b9-8+/t19-/m0/s1
• InChIKey: KYKQBQNCLCCWFS-SGQUHAKNSA-N
• XLogP: 2.11
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
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)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 8850781) is (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)o1.

What is the InChIKey of (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?

The InChIKey is KYKQBQNCLCCWFS-SGQUHAKNSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15-6-7-16(27-15)8-9-20(24)22-10-12-23(13-11-22)21(25)19-14-26-17-4-2-3-5-18(17)28-19/h2-9,19H,10-14H2,1H3/b9-8+/t19-/m0/s1.

What are the key properties of (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?

(E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 382.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 8850781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).