[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C23H27NO5 — CID 55317684

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 55317684) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 55317684
• Molecular Formula: C23H27NO5
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.19
• IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1COc2ccccc2O1
• InChI: InChI=1S/C23H27NO5/c1-14(2)16-8-7-9-17(15(3)4)22(16)24-21(25)13-28-23(26)20-12-27-18-10-5-6-11-19(18)29-20/h5-11,14-15,20H,12-13H2,1-4H3,(H,24,25)
• InChIKey: ZIMJDKSIPKYNQB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 55317684) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1COc2ccccc2O1.

What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is ZIMJDKSIPKYNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14(2)16-8-7-9-17(15(3)4)22(16)24-21(25)13-28-23(26)20-12-27-18-10-5-6-11-19(18)29-20/h5-11,14-15,20H,12-13H2,1-4H3,(H,24,25).

What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 55317684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).