1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

C28H30BrN3O5 — CID 75152582

About 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 75152582) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 75152582
• Molecular Formula: C28H30BrN3O5
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.14
• IUPAC Name: 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• SMILES: COc1ccccc1N1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2C=Cc2ccccc2Br)CC1
• InChI: InChI=1S/C28H30BrN3O5/c1-36-28-9-5-4-8-26(28)31-16-14-30(15-17-31)19-24(33)20-37-27-13-12-23(32(34)35)18-22(27)11-10-21-6-2-3-7-25(21)29/h2-13,18,24,33H,14-17,19-20H2,1H3
• InChIKey: IMVMPPCGDMUJLM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 75152582) is 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2C=Cc2ccccc2Br)CC1.

What is the InChIKey of 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

The InChIKey is IMVMPPCGDMUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-36-28-9-5-4-8-26(28)31-16-14-30(15-17-31)19-24(33)20-37-27-13-12-23(32(34)35)18-22(27)11-10-21-6-2-3-7-25(21)29/h2-13,18,24,33H,14-17,19-20H2,1H3.

What are the key properties of 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 568.47 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 75152582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).