[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

C28H20N2O6 — CID 23943967

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23943967) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 23943967
• Molecular Formula: C28H20N2O6
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.13
• IUPAC Name: [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
• SMILES: CC(OC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H20N2O6/c1-16(26(31)29-18-12-13-23-24(14-18)34-15-33-23)35-28(32)20-9-5-7-17-6-4-8-19(25(17)20)27-30-21-10-2-3-11-22(21)36-27/h2-14,16H,15H2,1H3,(H,29,31)
• InChIKey: IATSXPHNBIXITC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (CID 23943967) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is CC(OC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

The InChIKey is IATSXPHNBIXITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-16(26(31)29-18-12-13-23-24(14-18)34-15-33-23)35-28(32)20-9-5-7-17-6-4-8-19(25(17)20)27-30-21-10-2-3-11-22(21)36-27/h2-14,16H,15H2,1H3,(H,29,31).

What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 480.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23943967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).