1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol

C49H76N2O9S — CID 160581253

About 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol (PubChem CID 160581253) has the molecular formula C49H76N2O9S and a molecular weight of 869.22 g/mol. Its IUPAC name is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
• PubChem CID: 160581253
• Molecular Formula: C49H76N2O9S
• Molecular Weight: 869.22 g/mol
• Exact Mass: 868.53
• IUPAC Name: 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol
• SMILES: C/C(=C(/c1ccc(OCC(C)CO)cc1)c1ccc(OCC(O)COC(C)C)cc1)c1ccccc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O
• InChI: InChI=1S/C31H38O5.C7H13NO.C6H13N.C5H12O3S/c1-22(2)34-20-28(33)21-36-30-16-12-27(13-17-30)31(24(4)25-8-6-5-7-9-25)26-10-14-29(15-11-26)35-19-23(3)18-32;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h5-17,22-23,28,32-33H,18-21H2,1-4H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b31-24+
• InChIKey: RBUSOUKMQNECBX-WDYDTJNOSA-N
• XLogP: 8.79
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.22
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?

The IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol (CID 160581253) is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol.

What is the SMILES notation for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?

The canonical SMILES for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol is C/C(=C(/c1ccc(OCC(C)CO)cc1)c1ccc(OCC(O)COC(C)C)cc1)c1ccccc1.C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.

What is the InChIKey of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?

The InChIKey is RBUSOUKMQNECBX-WDYDTJNOSA-N. The full InChI is InChI=1S/C31H38O5.C7H13NO.C6H13N.C5H12O3S/c1-22(2)34-20-28(33)21-36-30-16-12-27(13-17-30)31(24(4)25-8-6-5-7-9-25)26-10-14-29(15-11-26)35-19-23(3)18-32;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h5-17,22-23,28,32-33H,18-21H2,1-4H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3/b31-24+;;;.

What are the key properties of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol?

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 869.22 g/mol, XLogP of 8.79, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;3-[4-[(E)-1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]-2-phenylprop-1-enyl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 160581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).