(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate

C28H36N2O9 — CID 88979114

About (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate

(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate (PubChem CID 88979114) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate.

Molecular Properties

• Compound Name: (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
• PubChem CID: 88979114
• Molecular Formula: C28H36N2O9
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.24
• IUPAC Name: (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
• SMILES: COc1cc(COC(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C28H36N2O9/c1-19(2)10-8-6-7-9-11-27(31)29-17-20-12-13-23(24(14-20)35-3)39-28(32)38-18-21-15-25(36-4)26(37-5)16-22(21)30(33)34/h8,10,12-16,19H,6-7,9,11,17-18H2,1-5H3,(H,29,31)/b10-8+
• InChIKey: PYJZQHZYGPRZFZ-CSKARUKUSA-N
• XLogP: 5.72
• TPSA: 135.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?

The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate (CID 88979114) is (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate.

What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?

The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate is COc1cc(COC(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)c([N+](=O)[O-])cc1OC.

What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?

The InChIKey is PYJZQHZYGPRZFZ-CSKARUKUSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-19(2)10-8-6-7-9-11-27(31)29-17-20-12-13-23(24(14-20)35-3)39-28(32)38-18-21-15-25(36-4)26(37-5)16-22(21)30(33)34/h8,10,12-16,19H,6-7,9,11,17-18H2,1-5H3,(H,29,31)/b10-8+.

What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate?

(4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate has a molecular weight of 544.60 g/mol, XLogP of 5.72, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4,5-dimethoxy-2-nitrophenyl)methyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate is sourced from PubChem (CID 88979114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).