(E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

C21H21Br2N3O5 — CID 6140770

About (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 6140770) has the molecular formula C21H21Br2N3O5 and a molecular weight of 555.22 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 6140770
• Molecular Formula: C21H21Br2N3O5
• Molecular Weight: 555.22 g/mol
• Exact Mass: 552.98
• IUPAC Name: (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(N2CCN(C(=O)/C=C/c3cc(Br)cc(Br)c3OC)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H21Br2N3O5/c1-30-16-4-5-18(19(13-16)26(28)29)24-7-9-25(10-8-24)20(27)6-3-14-11-15(22)12-17(23)21(14)31-2/h3-6,11-13H,7-10H2,1-2H3/b6-3+
• InChIKey: XTNFKBWMYFRFMN-ZZXKWVIFSA-N
• XLogP: 4.50
• TPSA: 85.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.22
LogP ≤ 5	4.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 6140770) is (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(N2CCN(C(=O)/C=C/c3cc(Br)cc(Br)c3OC)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XTNFKBWMYFRFMN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H21Br2N3O5/c1-30-16-4-5-18(19(13-16)26(28)29)24-7-9-25(10-8-24)20(27)6-3-14-11-15(22)12-17(23)21(14)31-2/h3-6,11-13H,7-10H2,1-2H3/b6-3+.

What are the key properties of (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 555.22 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6140770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).