[4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate

C31H31ClN2O7 — CID 19421683

About [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate

[4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 19421683) has the molecular formula C31H31ClN2O7 and a molecular weight of 579.05 g/mol. Its IUPAC name is [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
• PubChem CID: 19421683
• Molecular Formula: C31H31ClN2O7
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.18
• IUPAC Name: [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
• SMILES: COc1ccc(/C(=C\C(=O)N2CCN(C(=O)c3cc(OC)c(OC(C)=O)c(OC)c3)CC2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C31H31ClN2O7/c1-20(35)41-30-27(39-3)17-22(18-28(30)40-4)31(37)34-15-13-33(14-16-34)29(36)19-25(24-7-5-6-8-26(24)32)21-9-11-23(38-2)12-10-21/h5-12,17-19H,13-16H2,1-4H3/b25-19+
• InChIKey: AAARHISNIVZSGI-NCELDCMTSA-N
• XLogP: 4.71
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

The IUPAC name of [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate (CID 19421683) is [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate.

What is the SMILES notation for [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

The canonical SMILES for [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate is COc1ccc(/C(=C\C(=O)N2CCN(C(=O)c3cc(OC)c(OC(C)=O)c(OC)c3)CC2)c2ccccc2Cl)cc1.

What is the InChIKey of [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

The InChIKey is AAARHISNIVZSGI-NCELDCMTSA-N. The full InChI is InChI=1S/C31H31ClN2O7/c1-20(35)41-30-27(39-3)17-22(18-28(30)40-4)31(37)34-15-13-33(14-16-34)29(36)19-25(24-7-5-6-8-26(24)32)21-9-11-23(38-2)12-10-21/h5-12,17-19H,13-16H2,1-4H3/b25-19+.

What are the key properties of [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

[4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 579.05 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 19421683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).