3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate

C33H28N4O6 — CID 58098525

About 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate

3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (PubChem CID 58098525) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
• PubChem CID: 58098525
• Molecular Formula: C33H28N4O6
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.20
• IUPAC Name: 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
• SMILES: N#COc1ccc(Cc2ccc(NC(=O)OCCCOC(=O)Nc3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C33H28N4O6/c34-22-43-31-16-8-27(9-17-31)21-26-6-14-30(15-7-26)37-33(40)42-19-1-18-41-32(39)36-29-12-4-25(5-13-29)20-24-2-10-28(11-3-24)35-23-38/h2-17H,1,18-21H2,(H,36,39)(H,37,40)
• InChIKey: QSVFCDKYPZCMHZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 139.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?

The IUPAC name of 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate (CID 58098525) is 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate.

What is the SMILES notation for 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?

The canonical SMILES for 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is N#COc1ccc(Cc2ccc(NC(=O)OCCCOC(=O)Nc3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?

The InChIKey is QSVFCDKYPZCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6/c34-22-43-31-16-8-27(9-17-31)21-26-6-14-30(15-7-26)37-33(40)42-19-1-18-41-32(39)36-29-12-4-25(5-13-29)20-24-2-10-28(11-3-24)35-23-38/h2-17H,1,18-21H2,(H,36,39)(H,37,40).

What are the key properties of 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate?

3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 576.61 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 58098525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).