N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide

C31H40N2O6 — CID 3539752

About N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide

N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide (PubChem CID 3539752) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide
• PubChem CID: 3539752
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide
• SMILES: CC1COC(=O)CCCCC=CCC(CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
• InChI: InChI=1S/C31H40N2O6/c1-23-21-39-30(36)13-9-4-2-3-8-12-26(31(37)32-23)19-29(35)33-27(20-34)18-24-14-16-28(17-15-24)38-22-25-10-6-5-7-11-25/h3,5-8,10-11,14-17,23,26-27,34H,2,4,9,12-13,18-22H2,1H3,(H,32,37)(H,33,35)
• InChIKey: VNVOJOWVXDUKJX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide?

The IUPAC name of N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide (CID 3539752) is N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide.

What is the SMILES notation for N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide?

The canonical SMILES for N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide is CC1COC(=O)CCCCC=CCC(CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1.

What is the InChIKey of N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide?

The InChIKey is VNVOJOWVXDUKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-23-21-39-30(36)13-9-4-2-3-8-12-26(31(37)32-23)19-29(35)33-27(20-34)18-24-14-16-28(17-15-24)38-22-25-10-6-5-7-11-25/h3,5-8,10-11,14-17,23,26-27,34H,2,4,9,12-13,18-22H2,1H3,(H,32,37)(H,33,35).

What are the key properties of N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide?

N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide has a molecular weight of 536.67 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide is sourced from PubChem (CID 3539752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).