(E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one

C33H34Cl2N2O5 — CID 165382563

About (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one

(E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 165382563) has the molecular formula C33H34Cl2N2O5 and a molecular weight of 609.55 g/mol. Its IUPAC name is (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one
• PubChem CID: 165382563
• Molecular Formula: C33H34Cl2N2O5
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.18
• IUPAC Name: (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1cccc(/C=C/C(=O)N2CCN(c3ccc(OC[C@@H]4CO[C@](C)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1
• InChI: InChI=1S/C33H34Cl2N2O5/c1-3-19-39-28-6-4-5-24(20-28)7-14-32(38)37-17-15-36(16-18-37)26-9-11-27(12-10-26)40-22-29-23-41-33(2,42-29)30-13-8-25(34)21-31(30)35/h3-14,20-21,29H,1,15-19,22-23H2,2H3/b14-7+/t29-,33+/m1/s1
• InChIKey: VMAZAXCEUAETTD-NZUKSXQESA-N
• XLogP: 6.59
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one (CID 165382563) is (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1cccc(/C=C/C(=O)N2CCN(c3ccc(OC[C@@H]4CO[C@](C)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1.

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

The InChIKey is VMAZAXCEUAETTD-NZUKSXQESA-N. The full InChI is InChI=1S/C33H34Cl2N2O5/c1-3-19-39-28-6-4-5-24(20-28)7-14-32(38)37-17-15-36(16-18-37)26-9-11-27(12-10-26)40-22-29-23-41-33(2,42-29)30-13-8-25(34)21-31(30)35/h3-14,20-21,29H,1,15-19,22-23H2,2H3/b14-7+/t29-,33+/m1/s1.

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

(E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 609.55 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-(3-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 165382563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).