[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate

C42H32N4O8 — CID 89308837

About [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate

[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 89308837) has the molecular formula C42H32N4O8 and a molecular weight of 720.74 g/mol. Its IUPAC name is [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
• PubChem CID: 89308837
• Molecular Formula: C42H32N4O8
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.22
• IUPAC Name: [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
• SMILES: O=C=Nc1ccc(Cc2ccc(NC(=O)Oc3cccc(OC(=O)Nc4ccc(Cc5ccc(NC(=O)Oc6cccc(O)c6)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C42H32N4O8/c47-27-43-32-15-7-28(8-16-32)23-29-9-19-34(20-10-29)45-41(50)53-38-5-2-6-39(26-38)54-42(51)46-35-21-13-31(14-22-35)24-30-11-17-33(18-12-30)44-40(49)52-37-4-1-3-36(48)25-37/h1-22,25-26,48H,23-24H2,(H,44,49)(H,45,50)(H,46,51)
• InChIKey: ZLHBTQNPAKMBOR-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 164.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate?

The IUPAC name of [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate (CID 89308837) is [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate.

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

The canonical SMILES for [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate is O=C=Nc1ccc(Cc2ccc(NC(=O)Oc3cccc(OC(=O)Nc4ccc(Cc5ccc(NC(=O)Oc6cccc(O)c6)cc5)cc4)c3)cc2)cc1.

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

The InChIKey is ZLHBTQNPAKMBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O8/c47-27-43-32-15-7-28(8-16-32)23-29-9-19-34(20-10-29)45-41(50)53-38-5-2-6-39(26-38)54-42(51)46-35-21-13-31(14-22-35)24-30-11-17-33(18-12-30)44-40(49)52-37-4-1-3-36(48)25-37/h1-22,25-26,48H,23-24H2,(H,44,49)(H,45,50)(H,46,51).

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

[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 720.74 g/mol, XLogP of 9.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 89308837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).