4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid

C26H28Cl2N4O5 — CID 70605602

About 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid

4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 70605602) has the molecular formula C26H28Cl2N4O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 70605602
• Molecular Formula: C26H28Cl2N4O5
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.14
• IUPAC Name: 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid
• SMILES: CC1CN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CCN1C(=O)O
• InChI: InChI=1S/C26H28Cl2N4O5/c1-18-13-31(10-11-32(18)25(33)34)20-3-5-21(6-4-20)35-14-22-15-36-26(37-22,16-30-9-8-29-17-30)23-7-2-19(27)12-24(23)28/h2-9,12,17-18,22H,10-11,13-16H2,1H3,(H,33,34)
• InChIKey: ZCQZAHRKKRLVSQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid (CID 70605602) is 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CCN1C(=O)O.

What is the InChIKey of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is ZCQZAHRKKRLVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5/c1-18-13-31(10-11-32(18)25(33)34)20-3-5-21(6-4-20)35-14-22-15-36-26(37-22,16-30-9-8-29-17-30)23-7-2-19(27)12-24(23)28/h2-9,12,17-18,22H,10-11,13-16H2,1H3,(H,33,34).

What are the key properties of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid?

4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 547.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 70605602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).