2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane

C31H38Cl2N4O5 — CID 164601916

About 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane

2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane (PubChem CID 164601916) has the molecular formula C31H38Cl2N4O5 and a molecular weight of 617.57 g/mol. Its IUPAC name is 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane.

Molecular Properties

• Compound Name: 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane
• PubChem CID: 164601916
• Molecular Formula: C31H38Cl2N4O5
• Molecular Weight: 617.57 g/mol
• Exact Mass: 616.22
• IUPAC Name: 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane
• SMILES: C1COC1.CC.Cn1c(CN2CCN(Cc3ccc(COc4ccc(Cl)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C26H26Cl2N4O4.C3H6O.C2H6/c1-30-23-12-17(26(33)34)2-6-22(23)29-25(30)15-32-10-8-31(9-11-32)14-19-4-5-20(36-19)16-35-24-7-3-18(27)13-21(24)28;1-2-4-3-1;1-2/h2-7,12-13H,8-11,14-16H2,1H3,(H,33,34);1-3H2;1-2H3
• InChIKey: OXYVWSPXDGDFEC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 93.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane?

The IUPAC name of 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane (CID 164601916) is 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane.

What is the SMILES notation for 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane?

The canonical SMILES for 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane is C1COC1.CC.Cn1c(CN2CCN(Cc3ccc(COc4ccc(Cl)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane?

The InChIKey is OXYVWSPXDGDFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4.C3H6O.C2H6/c1-30-23-12-17(26(33)34)2-6-22(23)29-25(30)15-32-10-8-31(9-11-32)14-19-4-5-20(36-19)16-35-24-7-3-18(27)13-21(24)28;1-2-4-3-1;1-2/h2-7,12-13H,8-11,14-16H2,1H3,(H,33,34);1-3H2;1-2H3.

What are the key properties of 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane?

2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane has a molecular weight of 617.57 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane is sourced from PubChem (CID 164601916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).