1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole

C32H45N3O9 — CID 86724822

About 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole

1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole (PubChem CID 86724822) has the molecular formula C32H45N3O9 and a molecular weight of 615.72 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole
• PubChem CID: 86724822
• Molecular Formula: C32H45N3O9
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.32
• IUPAC Name: 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole
• SMILES: COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(OCCOCCOCCOCCn3ccnc3[N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C32H45N3O9/c1-24(20-26-6-8-28(38-3)30(22-26)40-5)25(2)21-27-7-9-29(39-4)31(23-27)44-19-18-43-17-16-42-15-14-41-13-12-34-11-10-33-32(34)35(36)37/h6-11,22-25H,12-21H2,1-5H3/t24-,25+/m0/s1
• InChIKey: BQHSHAMHTJSTIZ-LOSJGSFVSA-N
• XLogP: 5.00
• TPSA: 125.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole?

The IUPAC name of 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole (CID 86724822) is 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole.

What is the SMILES notation for 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole?

The canonical SMILES for 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole is COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(OCCOCCOCCOCCn3ccnc3[N+](=O)[O-])c2)cc1OC.

What is the InChIKey of 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole?

The InChIKey is BQHSHAMHTJSTIZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H45N3O9/c1-24(20-26-6-8-28(38-3)30(22-26)40-5)25(2)21-27-7-9-29(39-4)31(23-27)44-19-18-43-17-16-42-15-14-41-13-12-34-11-10-33-32(34)35(36)37/h6-11,22-25H,12-21H2,1-5H3/t24-,25+/m0/s1.

What are the key properties of 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole?

1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole has a molecular weight of 615.72 g/mol, XLogP of 5.00, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole is sourced from PubChem (CID 86724822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).