(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate

C37H48N2O8 — CID 122365731

About (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate

(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate (PubChem CID 122365731) has the molecular formula C37H48N2O8 and a molecular weight of 648.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate
• PubChem CID: 122365731
• Molecular Formula: C37H48N2O8
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.34
• IUPAC Name: (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate
• SMILES: CC(C)(C)CC1CC(c2onc(C(CCCOCc3ccccc3)CC(=O)OC(C)(C)C)c2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C37H48N2O8/c1-36(2,3)22-27-19-29(20-27)34-32(35(41)45-24-26-14-16-30(17-15-26)39(42)43)33(38-47-34)28(21-31(40)46-37(4,5)6)13-10-18-44-23-25-11-8-7-9-12-25/h7-9,11-12,14-17,27-29H,10,13,18-24H2,1-6H3
• InChIKey: ZTLIGZFWEKUBCP-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 131.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate (CID 122365731) is (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate is CC(C)(C)CC1CC(c2onc(C(CCCOCc3ccccc3)CC(=O)OC(C)(C)C)c2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate?

The InChIKey is ZTLIGZFWEKUBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O8/c1-36(2,3)22-27-19-29(20-27)34-32(35(41)45-24-26-14-16-30(17-15-26)39(42)43)33(38-47-34)28(21-31(40)46-37(4,5)6)13-10-18-44-23-25-11-8-7-9-12-25/h7-9,11-12,14-17,27-29H,10,13,18-24H2,1-6H3.

What are the key properties of (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate?

(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 648.80 g/mol, XLogP of 8.68, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 122365731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).