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

C27H30Cl2N4O5 — CID 69344585

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

4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylpiperazine-1-carboxylic acid (PubChem CID 69344585) has the molecular formula C27H30Cl2N4O5 and a molecular weight of 561.47 g/mol. Its IUPAC name is 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylpiperazine-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-ethylpiperazine-1-carboxylic acid
• PubChem CID: 69344585
• Molecular Formula: C27H30Cl2N4O5
• Molecular Weight: 561.47 g/mol
• Exact Mass: 560.16
• IUPAC Name: 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylpiperazine-1-carboxylic acid
• SMILES: CCC1CN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CCN1C(=O)O
• InChI: InChI=1S/C27H30Cl2N4O5/c1-2-20-14-32(11-12-33(20)26(34)35)21-4-6-22(7-5-21)36-15-23-16-37-27(38-23,17-31-10-9-30-18-31)24-8-3-19(28)13-25(24)29/h3-10,13,18,20,23H,2,11-12,14-17H2,1H3,(H,34,35)
• InChIKey: CQMPJOWAHNKGCN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	5.12
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-ethylpiperazine-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-ethylpiperazine-1-carboxylic acid (CID 69344585) is 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylpiperazine-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-ethylpiperazine-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-ethylpiperazine-1-carboxylic acid is CCC1CN(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-ethylpiperazine-1-carboxylic acid?

The InChIKey is CQMPJOWAHNKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O5/c1-2-20-14-32(11-12-33(20)26(34)35)21-4-6-22(7-5-21)36-15-23-16-37-27(38-23,17-31-10-9-30-18-31)24-8-3-19(28)13-25(24)29/h3-10,13,18,20,23H,2,11-12,14-17H2,1H3,(H,34,35).

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

4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylpiperazine-1-carboxylic acid has a molecular weight of 561.47 g/mol, XLogP of 5.12, 8 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-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69344585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).