ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate

C26H30Cl2N4O4 — CID 76586721

About ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate

ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate (PubChem CID 76586721) has the molecular formula C26H30Cl2N4O4 and a molecular weight of 533.46 g/mol. Its IUPAC name is ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate
• PubChem CID: 76586721
• Molecular Formula: C26H30Cl2N4O4
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.16
• IUPAC Name: ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(CCN2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cn1
• InChI: InChI=1S/C26H30Cl2N4O4/c1-2-35-26(34)23-16-31(18-29-23)10-9-30-11-12-32(25(17-30)19-3-5-20(27)6-4-19)24-8-7-21(15-22(24)28)36-14-13-33/h3-8,15-16,18,25,33H,2,9-14,17H2,1H3
• InChIKey: QANUMOBECYCVQE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate (CID 76586721) is ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CCN2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cn1.

What is the InChIKey of ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate?

The InChIKey is QANUMOBECYCVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4/c1-2-35-26(34)23-16-31(18-29-23)10-9-30-11-12-32(25(17-30)19-3-5-20(27)6-4-19)24-8-7-21(15-22(24)28)36-14-13-33/h3-8,15-16,18,25,33H,2,9-14,17H2,1H3.

What are the key properties of ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate?

ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate has a molecular weight of 533.46 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 76586721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).