1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

C39H40N4O8 — CID 58811144

IUPAC1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESCC(COCC(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1)OCC(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C39H40N4O8/c1-27(49-24-29(3)51-39(47)43-37-18-10-33(11-19-37)21-31-6-14-35(15-7-31)41-26-45)22-48-23-28(2)50-38(46)42-36-16-8-32(9-17-36)20-30-4-12-34(13-5-30)40-25-44/h4-19,27-29H,20-24H2,1-3H3,(H,42,46)(H,43,47)
InChIKeyPBVXTSYPHYTACA-UHFFFAOYSA-N
MW692.77 g/mol
LogP7.80
Rot. Bonds17

About 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (PubChem CID 58811144) has the molecular formula C39H40N4O8 and a molecular weight of 692.77 g/mol. Its IUPAC name is 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
PubChem CID58811144
Molecular FormulaC39H40N4O8
Molecular Weight692.77 g/mol
Exact Mass692.28
IUPAC Name1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESCC(COCC(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1)OCC(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C39H40N4O8/c1-27(49-24-29(3)51-39(47)43-37-18-10-33(11-19-37)21-31-6-14-35(15-7-31)41-26-45)22-48-23-28(2)50-38(46)42-36-16-8-32(9-17-36)20-30-4-12-34(13-5-30)40-25-44/h4-19,27-29H,20-24H2,1-3H3,(H,42,46)(H,43,47)
InChIKeyPBVXTSYPHYTACA-UHFFFAOYSA-N
XLogP7.80
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (CID 58811144) is 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is CC(COCC(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1)OCC(C)OC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is PBVXTSYPHYTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O8/c1-27(49-24-29(3)51-39(47)43-37-18-10-33(11-19-37)21-31-6-14-35(15-7-31)41-26-45)22-48-23-28(2)50-38(46)42-36-16-8-32(9-17-36)20-30-4-12-34(13-5-30)40-25-44/h4-19,27-29H,20-24H2,1-3H3,(H,42,46)(H,43,47).
What are the key properties of 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 692.77 g/mol, XLogP of 7.80, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propoxy]propoxy]propan-2-yl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 58811144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).