(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one

C19H13NO6 — CID 7779189

About (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 7779189) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
• PubChem CID: 7779189
• Molecular Formula: C19H13NO6
• Molecular Weight: 351.31 g/mol
• Exact Mass: 351.07
• IUPAC Name: (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H13NO6/c21-19-13(7-11-1-3-14-16(8-11)23-6-5-22-14)20-18(26-19)12-2-4-15-17(9-12)25-10-24-15/h1-4,7-9H,5-6,10H2/b13-7-
• InChIKey: IQPBYGOZZMRSNM-QPEQYQDCSA-N
• XLogP: 2.53
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.31
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
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 (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one (CID 7779189) is (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCCO2.

What is the InChIKey of (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?

The InChIKey is IQPBYGOZZMRSNM-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H13NO6/c21-19-13(7-11-1-3-14-16(8-11)23-6-5-22-14)20-18(26-19)12-2-4-15-17(9-12)25-10-24-15/h1-4,7-9H,5-6,10H2/b13-7-.

What are the key properties of (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one?

(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 351.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 7779189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).