2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C23H18N2O4 — CID 110827793

About 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 110827793) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• PubChem CID: 110827793
• Molecular Formula: C23H18N2O4
• Molecular Weight: 386.41 g/mol
• Exact Mass: 386.13
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• SMILES: O=C(CNc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H18N2O4/c26-19(16-7-10-21-22(13-16)28-12-11-27-21)14-24-17-8-5-15(6-9-17)23-25-18-3-1-2-4-20(18)29-23/h1-10,13,24H,11-12,14H2
• InChIKey: KOCQEYZJEFAVIR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.41
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 110827793) is 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CNc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

The InChIKey is KOCQEYZJEFAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-19(16-7-10-21-22(13-16)28-12-11-27-21)14-24-17-8-5-15(6-9-17)23-25-18-3-1-2-4-20(18)29-23/h1-10,13,24H,11-12,14H2.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?

2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 386.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 110827793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).