[2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate

C37H46N2O10 — CID 118371431

About [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate

[2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate (PubChem CID 118371431) has the molecular formula C37H46N2O10 and a molecular weight of 678.78 g/mol. Its IUPAC name is [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate.

Molecular Properties

• Compound Name: [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate
• PubChem CID: 118371431
• Molecular Formula: C37H46N2O10
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.32
• IUPAC Name: [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate
• SMILES: CCCCCC[C@H](CCCCCCCCCCC(=O)OCC(=O)Oc1ccc(N=C=O)cc1)OC(=O)COC(=O)c1ccc(OC#N)cc1
• InChI: InChI=1S/C37H46N2O10/c1-2-3-4-11-14-32(48-36(43)26-46-37(44)29-17-21-31(22-18-29)47-27-38)15-12-9-7-5-6-8-10-13-16-34(41)45-25-35(42)49-33-23-19-30(20-24-33)39-28-40/h17-24,32H,2-16,25-26H2,1H3/t32-/m1/s1
• InChIKey: NTICNMGSEHYUAP-JGCGQSQUSA-N
• XLogP: 7.60
• TPSA: 167.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate?

The IUPAC name of [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate (CID 118371431) is [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate.

What is the SMILES notation for [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate?

The canonical SMILES for [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate is CCCCCC[C@H](CCCCCCCCCCC(=O)OCC(=O)Oc1ccc(N=C=O)cc1)OC(=O)COC(=O)c1ccc(OC#N)cc1.

What is the InChIKey of [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate?

The InChIKey is NTICNMGSEHYUAP-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H46N2O10/c1-2-3-4-11-14-32(48-36(43)26-46-37(44)29-17-21-31(22-18-29)47-27-38)15-12-9-7-5-6-8-10-13-16-34(41)45-25-35(42)49-33-23-19-30(20-24-33)39-28-40/h17-24,32H,2-16,25-26H2,1H3/t32-/m1/s1.

What are the key properties of [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate?

[2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate has a molecular weight of 678.78 g/mol, XLogP of 7.60, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate is sourced from PubChem (CID 118371431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).