5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one

C19H23ClN2O4 — CID 173250148

About 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one

5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one (PubChem CID 173250148) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one
• PubChem CID: 173250148
• Molecular Formula: C19H23ClN2O4
• Molecular Weight: 378.86 g/mol
• Exact Mass: 378.13
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one
• SMILES: CC(O)C(Cl)N1CCN(C(=O)C=CC=Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C19H23ClN2O4/c1-14(23)19(20)22-10-8-21(9-11-22)18(24)5-3-2-4-15-6-7-16-17(12-15)26-13-25-16/h2-7,12,14,19,23H,8-11,13H2,1H3
• InChIKey: RBQCABVPJWDSMW-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.86
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one (CID 173250148) is 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one is CC(O)C(Cl)N1CCN(C(=O)C=CC=Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one?

The InChIKey is RBQCABVPJWDSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-14(23)19(20)22-10-8-21(9-11-22)18(24)5-3-2-4-15-6-7-16-17(12-15)26-13-25-16/h2-7,12,14,19,23H,8-11,13H2,1H3.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one?

5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one has a molecular weight of 378.86 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 173250148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).