tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate

C28H32N2O4 — CID 102376749

About tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate

tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate (PubChem CID 102376749) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
• PubChem CID: 102376749
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cccc1/C=C/c1ccccc1/C=C/c1cccn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H32N2O4/c1-27(2,3)33-25(31)29-19-9-13-23(29)17-15-21-11-7-8-12-22(21)16-18-24-14-10-20-30(24)26(32)34-28(4,5)6/h7-20H,1-6H3/b17-15+,18-16+
• InChIKey: KGTKDYQYLUVMKS-YTEMWHBBSA-N
• XLogP: 7.20
• TPSA: 62.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate (CID 102376749) is tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1/C=C/c1ccccc1/C=C/c1cccn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate?

The InChIKey is KGTKDYQYLUVMKS-YTEMWHBBSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-27(2,3)33-25(31)29-19-9-13-23(29)17-15-21-11-7-8-12-22(21)16-18-24-14-10-20-30(24)26(32)34-28(4,5)6/h7-20H,1-6H3/b17-15+,18-16+.

What are the key properties of tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate?

tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 102376749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).