2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid

C22H19Br2N3O4 — CID 124534190

About 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid (PubChem CID 124534190) has the molecular formula C22H19Br2N3O4 and a molecular weight of 549.22 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
• PubChem CID: 124534190
• Molecular Formula: C22H19Br2N3O4
• Molecular Weight: 549.22 g/mol
• Exact Mass: 546.97
• IUPAC Name: 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
• SMILES: N#C/C(=C/c1cc(Br)c(OCC(=O)O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C22H19Br2N3O4/c23-18-11-15(12-19(24)21(18)31-14-20(28)29)10-16(13-25)22(30)27-8-6-26(7-9-27)17-4-2-1-3-5-17/h1-5,10-12H,6-9,14H2,(H,28,29)/b16-10-
• InChIKey: ZBRDDCPBXGDCAE-YBEGLDIGSA-N
• XLogP: 3.93
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.22
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid (CID 124534190) is 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid is N#C/C(=C/c1cc(Br)c(OCC(=O)O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid?

The InChIKey is ZBRDDCPBXGDCAE-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H19Br2N3O4/c23-18-11-15(12-19(24)21(18)31-14-20(28)29)10-16(13-25)22(30)27-8-6-26(7-9-27)17-4-2-1-3-5-17/h1-5,10-12H,6-9,14H2,(H,28,29)/b16-10-.

What are the key properties of 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid?

2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid has a molecular weight of 549.22 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 124534190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).