tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate

C23H28N2O5 — CID 55454285

About tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate

tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate (PubChem CID 55454285) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate
• PubChem CID: 55454285
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate
• SMILES: CCOc1cc2c(cc1NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)OC(C)C2
• InChI: InChI=1S/C23H28N2O5/c1-6-28-20-12-16-11-14(2)29-19(16)13-18(20)25-21(26)15-7-9-17(10-8-15)24-22(27)30-23(3,4)5/h7-10,12-14H,6,11H2,1-5H3,(H,24,27)(H,25,26)
• InChIKey: PAAOEYOHAMQOEV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate (CID 55454285) is tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate is CCOc1cc2c(cc1NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)OC(C)C2.

What is the InChIKey of tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate?

The InChIKey is PAAOEYOHAMQOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-6-28-20-12-16-11-14(2)29-19(16)13-18(20)25-21(26)15-7-9-17(10-8-15)24-22(27)30-23(3,4)5/h7-10,12-14H,6,11H2,1-5H3,(H,24,27)(H,25,26).

What are the key properties of tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate?

tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55454285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).