[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C24H27NO4 — CID 7624847

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7624847) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 7624847
• Molecular Formula: C24H27NO4
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.19
• IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)oc2ccccc12
• InChI: InChI=1S/C24H27NO4/c1-14(2)17-10-8-11-18(15(3)4)22(17)25-21(26)13-28-24(27)23-16(5)19-9-6-7-12-20(19)29-23/h6-12,14-15H,13H2,1-5H3,(H,25,26)
• InChIKey: JDBZOBKDVXFEJO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 7624847) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)oc2ccccc12.

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

The InChIKey is JDBZOBKDVXFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14(2)17-10-8-11-18(15(3)4)22(17)25-21(26)13-28-24(27)23-16(5)19-9-6-7-12-20(19)29-23/h6-12,14-15H,13H2,1-5H3,(H,25,26).

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

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7624847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).