[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

C51H54Cl2N4O8 — CID 167692702

About [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone

[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (PubChem CID 167692702) has the molecular formula C51H54Cl2N4O8 and a molecular weight of 921.92 g/mol. Its IUPAC name is [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
• PubChem CID: 167692702
• Molecular Formula: C51H54Cl2N4O8
• Molecular Weight: 921.92 g/mol
• Exact Mass: 920.33
• IUPAC Name: [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
• SMILES: C=CCOc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1.C=CCOc1ccc(C(=O)N2CCN(c3ccc(OC[C@@H]4CO[C@](C)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C31H32Cl2N2O5.C20H22N2O3/c1-3-18-37-25-9-4-22(5-10-25)30(36)35-16-14-34(15-17-35)24-7-11-26(12-8-24)38-20-27-21-39-31(2,40-27)28-13-6-23(32)19-29(28)33;1-2-15-25-19-9-3-16(4-10-19)20(24)22-13-11-21(12-14-22)17-5-7-18(23)8-6-17/h3-13,19,27H,1,14-18,20-21H2,2H3;2-10,23H,1,11-15H2/t27-,31+;/m1./s1
• InChIKey: XENPPRGSOFHXSI-QPPHJREVSA-N
• XLogP: 9.11
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.92
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?

The IUPAC name of [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone (CID 167692702) is [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

What is the SMILES notation for [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?

The canonical SMILES for [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1.C=CCOc1ccc(C(=O)N2CCN(c3ccc(OC[C@@H]4CO[C@](C)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?

The InChIKey is XENPPRGSOFHXSI-QPPHJREVSA-N. The full InChI is InChI=1S/C31H32Cl2N2O5.C20H22N2O3/c1-3-18-37-25-9-4-22(5-10-25)30(36)35-16-14-34(15-17-35)24-7-11-26(12-8-24)38-20-27-21-39-31(2,40-27)28-13-6-23(32)19-29(28)33;1-2-15-25-19-9-3-16(4-10-19)20(24)22-13-11-21(12-14-22)17-5-7-18(23)8-6-17/h3-13,19,27H,1,14-18,20-21H2,2H3;2-10,23H,1,11-15H2/t27-,31+;/m1./s1.

What are the key properties of [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone?

[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 921.92 g/mol, XLogP of 9.11, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone;[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 167692702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).