2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

C30H35BN2O5 — CID 145054165

About 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (PubChem CID 145054165) has the molecular formula C30H35BN2O5 and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
• PubChem CID: 145054165
• Molecular Formula: C30H35BN2O5
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
• SMILES: CC(=O)Nc1ccc(CC(=O)NC(Cc2coc3ccccc23)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C30H35BN2O5/c1-18(34)32-22-11-9-19(10-12-22)13-28(35)33-27(14-20-17-36-24-8-6-5-7-23(20)24)31-37-26-16-21-15-25(29(21,2)3)30(26,4)38-31/h5-12,17,21,25-27H,13-16H2,1-4H3,(H,32,34)(H,33,35)/t21?,25?,26?,27?,30-/m0/s1
• InChIKey: OCSIQAMIZQTIIT-YQGKVRPJSA-N
• XLogP: 4.93
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The IUPAC name of 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (CID 145054165) is 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is CC(=O)Nc1ccc(CC(=O)NC(Cc2coc3ccccc23)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

The InChIKey is OCSIQAMIZQTIIT-YQGKVRPJSA-N. The full InChI is InChI=1S/C30H35BN2O5/c1-18(34)32-22-11-9-19(10-12-22)13-28(35)33-27(14-20-17-36-24-8-6-5-7-23(20)24)31-37-26-16-21-15-25(29(21,2)3)30(26,4)38-31/h5-12,17,21,25-27H,13-16H2,1-4H3,(H,32,34)(H,33,35)/t21?,25?,26?,27?,30-/m0/s1.

What are the key properties of 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?

2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide has a molecular weight of 514.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is sourced from PubChem (CID 145054165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).