1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate

C33H40N2O6 — CID 102376752

About 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate (PubChem CID 102376752) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate
• PubChem CID: 102376752
• Molecular Formula: C33H40N2O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.29
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate
• SMILES: CCOC(=O)c1c(C)c(C)c(/C=C/c2ccc(/C=C/c3cccn3C(=O)OC(C)(C)C)cc2)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H40N2O6/c1-10-39-29(36)28-23(3)22(2)27(35(28)31(38)41-33(7,8)9)20-18-25-15-13-24(14-16-25)17-19-26-12-11-21-34(26)30(37)40-32(4,5)6/h11-21H,10H2,1-9H3/b19-17+,20-18+
• InChIKey: KYGKTLVSEZYDAS-XPWSMXQVSA-N
• XLogP: 7.99
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate (CID 102376752) is 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate is CCOC(=O)c1c(C)c(C)c(/C=C/c2ccc(/C=C/c3cccn3C(=O)OC(C)(C)C)cc2)n1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate?

The InChIKey is KYGKTLVSEZYDAS-XPWSMXQVSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-10-39-29(36)28-23(3)22(2)27(35(28)31(38)41-33(7,8)9)20-18-25-15-13-24(14-16-25)17-19-26-12-11-21-34(26)30(37)40-32(4,5)6/h11-21H,10H2,1-9H3/b19-17+,20-18+.

What are the key properties of 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate?

1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate has a molecular weight of 560.69 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 102376752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).