tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate

C34H40N4O4 — CID 158265946

About tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate

tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate (PubChem CID 158265946) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate
• PubChem CID: 158265946
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate
• SMILES: CC/C(=C(/c1cnc(OCCCC(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1
• InChI: InChI=1S/C34H40N4O4/c1-5-28(24-12-7-6-8-13-24)32(25-16-17-29-26(20-25)23-37-38(29)30-14-9-10-18-40-30)27-21-35-33(36-22-27)41-19-11-15-31(39)42-34(2,3)4/h6-8,12-13,16-17,20-23,30H,5,9-11,14-15,18-19H2,1-4H3/b32-28-
• InChIKey: GMFHDPUDTUHUAZ-BLCKFSMSSA-N
• XLogP: 7.40
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate?

The IUPAC name of tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate (CID 158265946) is tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate.

What is the SMILES notation for tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate?

The canonical SMILES for tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate is CC/C(=C(/c1cnc(OCCCC(=O)OC(C)(C)C)nc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate?

The InChIKey is GMFHDPUDTUHUAZ-BLCKFSMSSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-5-28(24-12-7-6-8-13-24)32(25-16-17-29-26(20-25)23-37-38(29)30-14-9-10-18-40-30)27-21-35-33(36-22-27)41-19-11-15-31(39)42-34(2,3)4/h6-8,12-13,16-17,20-23,30H,5,9-11,14-15,18-19H2,1-4H3/b32-28-.

What are the key properties of tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate?

tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate has a molecular weight of 568.72 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate is sourced from PubChem (CID 158265946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).