tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate

C35H40N2O7 — CID 58387294

About tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate (PubChem CID 58387294) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
• PubChem CID: 58387294
• Molecular Formula: C35H40N2O7
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.28
• IUPAC Name: tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
• SMILES: COc1ccc(/C=C/C(=O)Cc2ccccc2COc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1OC(C)=O
• InChI: InChI=1S/C35H40N2O7/c1-25(38)43-33-21-26(14-16-32(33)41-5)13-15-30(39)22-27-9-6-7-10-28(27)24-42-31-12-8-11-29(23-31)36-17-19-37(20-18-36)34(40)44-35(2,3)4/h6-16,21,23H,17-20,22,24H2,1-5H3/b15-13+
• InChIKey: REHPQPHZKYSGKF-FYWRMAATSA-N
• XLogP: 6.08
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate (CID 58387294) is tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate is COc1ccc(/C=C/C(=O)Cc2ccccc2COc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1OC(C)=O.

What is the InChIKey of tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate?

The InChIKey is REHPQPHZKYSGKF-FYWRMAATSA-N. The full InChI is InChI=1S/C35H40N2O7/c1-25(38)43-33-21-26(14-16-32(33)41-5)13-15-30(39)22-27-9-6-7-10-28(27)24-42-31-12-8-11-29(23-31)36-17-19-37(20-18-36)34(40)44-35(2,3)4/h6-16,21,23H,17-20,22,24H2,1-5H3/b15-13+.

What are the key properties of tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 600.71 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58387294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).