4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

C38H38N4O7 — CID 20730777

IUPAC4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESO=C=Nc1ccc(Cc2ccc(NC(=O)OCCCCOCCCCOC(=O)Nc3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38N4O7/c43-27-39-33-13-5-29(6-14-33)25-31-9-17-35(18-10-31)41-37(45)48-23-3-1-21-47-22-2-4-24-49-38(46)42-36-19-11-32(12-20-36)26-30-7-15-34(16-8-30)40-28-44/h5-20H,1-4,21-26H2,(H,41,45)(H,42,46)
InChIKeyQKECPGORKCYPEZ-UHFFFAOYSA-N
MW662.74 g/mol
LogP8.18
Rot. Bonds18

About 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (PubChem CID 20730777) has the molecular formula C38H38N4O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
PubChem CID20730777
Molecular FormulaC38H38N4O7
Molecular Weight662.74 g/mol
Exact Mass662.27
IUPAC Name4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESO=C=Nc1ccc(Cc2ccc(NC(=O)OCCCCOCCCCOC(=O)Nc3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38N4O7/c43-27-39-33-13-5-29(6-14-33)25-31-9-17-35(18-10-31)41-37(45)48-23-3-1-21-47-22-2-4-24-49-38(46)42-36-19-11-32(12-20-36)26-30-7-15-34(16-8-30)40-28-44/h5-20H,1-4,21-26H2,(H,41,45)(H,42,46)
InChIKeyQKECPGORKCYPEZ-UHFFFAOYSA-N
XLogP8.18
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate with MolForge

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Related Compounds

3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 135308146
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89308837
[4-(4-isocyanatophenyl)-4-oxobutyl] 4-(2-acetyloxyethoxycarbonylamino)benzoate
CID 58924761
CID 59112165
CID 59112165
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
CID 89025341
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (CID 20730777) is 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is O=C=Nc1ccc(Cc2ccc(NC(=O)OCCCCOCCCCOC(=O)Nc3ccc(Cc4ccc(N=C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is QKECPGORKCYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O7/c43-27-39-33-13-5-29(6-14-33)25-31-9-17-35(18-10-31)41-37(45)48-23-3-1-21-47-22-2-4-24-49-38(46)42-36-19-11-32(12-20-36)26-30-7-15-34(16-8-30)40-28-44/h5-20H,1-4,21-26H2,(H,41,45)(H,42,46).
What are the key properties of 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 662.74 g/mol, XLogP of 8.18, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 20730777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).