3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C19H21ClN4O4 — CID 126772991

About 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 126772991) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 126772991
• Molecular Formula: C19H21ClN4O4
• Molecular Weight: 404.85 g/mol
• Exact Mass: 404.13
• IUPAC Name: 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: CC(C)(O)c1cn(C2CN(C(=O)C=Cc3cc(Cl)c4c(c3)OCCO4)C2)nn1
• InChI: InChI=1S/C19H21ClN4O4/c1-19(2,26)16-11-24(22-21-16)13-9-23(10-13)17(25)4-3-12-7-14(20)18-15(8-12)27-5-6-28-18/h3-4,7-8,11,13,26H,5-6,9-10H2,1-2H3
• InChIKey: UNYXXVFWSGLHRI-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.85
LogP ≤ 5	2.03
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 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 126772991) is 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is CC(C)(O)c1cn(C2CN(C(=O)C=Cc3cc(Cl)c4c(c3)OCCO4)C2)nn1.

What is the InChIKey of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is UNYXXVFWSGLHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-19(2,26)16-11-24(22-21-16)13-9-23(10-13)17(25)4-3-12-7-14(20)18-15(8-12)27-5-6-28-18/h3-4,7-8,11,13,26H,5-6,9-10H2,1-2H3.

What are the key properties of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one?

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 404.85 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126772991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).