methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate

C35H37Cl2N5O6 — CID 123461066

About methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 123461066) has the molecular formula C35H37Cl2N5O6 and a molecular weight of 694.62 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 123461066
• Molecular Formula: C35H37Cl2N5O6
• Molecular Weight: 694.62 g/mol
• Exact Mass: 693.21
• IUPAC Name: methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C35H37Cl2N5O6/c1-45-33(43)32(19-25-5-3-2-4-6-25)39-34(44)42-17-15-41(16-18-42)27-8-10-28(11-9-27)46-21-29-22-47-35(48-29,23-40-14-13-38-24-40)30-12-7-26(36)20-31(30)37/h2-14,20,24,29,32H,15-19,21-23H2,1H3,(H,39,44)
• InChIKey: BQUUPNSROFIRPK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate (CID 123461066) is methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is BQUUPNSROFIRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O6/c1-45-33(43)32(19-25-5-3-2-4-6-25)39-34(44)42-17-15-41(16-18-42)27-8-10-28(11-9-27)46-21-29-22-47-35(48-29,23-40-14-13-38-24-40)30-12-7-26(36)20-31(30)37/h2-14,20,24,29,32H,15-19,21-23H2,1H3,(H,39,44).

What are the key properties of methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate?

methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 694.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123461066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).