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

C28H30Cl2N2O4 — CID 71231331

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

methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate (PubChem CID 71231331) has the molecular formula C28H30Cl2N2O4 and a molecular weight of 529.46 g/mol. Its IUPAC name is methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
• PubChem CID: 71231331
• Molecular Formula: C28H30Cl2N2O4
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.16
• IUPAC Name: methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)N2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C28H30Cl2N2O4/c1-19(20-3-5-22(6-4-20)28(34)35-2)31-13-14-32(27(18-31)21-7-9-23(29)10-8-21)26-12-11-24(17-25(26)30)36-16-15-33/h3-12,17,19,27,33H,13-16,18H2,1-2H3
• InChIKey: PMXNFYYPQJHXBI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate (CID 71231331) is methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate is COC(=O)c1ccc(C(C)N2CCN(c3ccc(OCCO)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1.

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

The InChIKey is PMXNFYYPQJHXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4/c1-19(20-3-5-22(6-4-20)28(34)35-2)31-13-14-32(27(18-31)21-7-9-23(29)10-8-21)26-12-11-24(17-25(26)30)36-16-15-33/h3-12,17,19,27,33H,13-16,18H2,1-2H3.

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

methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate has a molecular weight of 529.46 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate is sourced from PubChem (CID 71231331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).