2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C38H46N2O7 — CID 4998837

About 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 4998837) has the molecular formula C38H46N2O7 and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• PubChem CID: 4998837
• Molecular Formula: C38H46N2O7
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.33
• IUPAC Name: 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• SMILES: O=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O)NCCOCCO
• InChI: InChI=1S/C38H46N2O7/c41-21-23-45-22-20-39-36(42)26-32-14-8-3-9-15-33(24-29-10-4-1-5-11-29)38(44)47-28-34(40-37(32)43)25-30-16-18-35(19-17-30)46-27-31-12-6-2-7-13-31/h1-8,10-13,16-19,32-34,41H,9,14-15,20-28H2,(H,39,42)(H,40,43)
• InChIKey: KCHYYDIYYICWFW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?

The IUPAC name of 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 4998837) is 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

What is the SMILES notation for 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?

The canonical SMILES for 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(CC1CC=CCCC(Cc2ccccc2)C(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O)NCCOCCO.

What is the InChIKey of 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?

The InChIKey is KCHYYDIYYICWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O7/c41-21-23-45-22-20-39-36(42)26-32-14-8-3-9-15-33(24-29-10-4-1-5-11-29)38(44)47-28-34(40-37(32)43)25-30-16-18-35(19-17-30)46-27-31-12-6-2-7-13-31/h1-8,10-13,16-19,32-34,41H,9,14-15,20-28H2,(H,39,42)(H,40,43).

What are the key properties of 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?

2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 642.79 g/mol, XLogP of 4.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-benzyl-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 4998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).