tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

C25H28BrFN2O4 — CID 68745443

About tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (PubChem CID 68745443) has the molecular formula C25H28BrFN2O4 and a molecular weight of 519.41 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 68745443
• Molecular Formula: C25H28BrFN2O4
• Molecular Weight: 519.41 g/mol
• Exact Mass: 518.12
• IUPAC Name: tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
• SMILES: COc1ccc(C(=O)C=Cc2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
• InChI: InChI=1S/C25H28BrFN2O4/c1-25(2,3)33-24(31)29-13-11-28(12-14-29)22-9-6-18(26)15-17(22)5-10-23(30)20-8-7-19(32-4)16-21(20)27/h5-10,15-16H,11-14H2,1-4H3
• InChIKey: TYXBXQXROOHWJG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (CID 68745443) is tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is COc1ccc(C(=O)C=Cc2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.

What is the InChIKey of tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?

The InChIKey is TYXBXQXROOHWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrFN2O4/c1-25(2,3)33-24(31)29-13-11-28(12-14-29)22-9-6-18(26)15-17(22)5-10-23(30)20-8-7-19(32-4)16-21(20)27/h5-10,15-16H,11-14H2,1-4H3.

What are the key properties of tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate has a molecular weight of 519.41 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 68745443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).