2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate

C37H50N2O6 — CID 118371365

IUPAC2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)OCCc1ccc(N=C=O)cc1)OCC(=O)Cc1ccc(OC#N)cc1
InChIInChI=1S/C37H50N2O6/c1-2-3-4-11-14-35(44-28-34(41)27-32-19-23-36(24-20-32)45-29-38)15-12-9-7-5-6-8-10-13-16-37(42)43-26-25-31-17-21-33(22-18-31)39-30-40/h17-24,35H,2-16,25-28H2,1H3/t35-/m1/s1
InChIKeyFIYZPJSTZFTYNS-PGUFJCEWSA-N
MW618.82 g/mol
LogP8.67
Rot. Bonds26

About 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate

2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate (PubChem CID 118371365) has the molecular formula C37H50N2O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate
PubChem CID118371365
Molecular FormulaC37H50N2O6
Molecular Weight618.82 g/mol
Exact Mass618.37
IUPAC Name2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)OCCc1ccc(N=C=O)cc1)OCC(=O)Cc1ccc(OC#N)cc1
InChIInChI=1S/C37H50N2O6/c1-2-3-4-11-14-35(44-28-34(41)27-32-19-23-36(24-20-32)45-29-38)15-12-9-7-5-6-8-10-13-16-37(42)43-26-25-31-17-21-33(22-18-31)39-30-40/h17-24,35H,2-16,25-28H2,1H3/t35-/m1/s1
InChIKeyFIYZPJSTZFTYNS-PGUFJCEWSA-N
XLogP8.67
TPSA115.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate
CID 118371431
2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
CID 89019447
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
[2-[(7R)-18-[2-(4-aminophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-aminobenzoate;2-chloroacetyl chloride;(12R)-12-(2-chloroacetyl)oxyoctadecanoic acid;(12R)-12-hydroxyoctadecanoic acid;[2-[(7R)-18-[2-(4-isocyanatophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-cyanatobenzoate;(12R)-12-[2-(4-nitrobenzoyl)oxyacetyl]oxyoctadecanoic acid;[2-[(7R)-18-[2-(4-nitrophenoxy)-2-oxoethoxy]-18-oxooctadecan-7-yl]oxy-2-oxoethyl] 4-nitrobenzoate;(4-nitrophenyl) 2-chloroacetate
CID 158225841
1-isocyanato-4-octadecylbenzene
CID 89155729
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
CID 118371398
[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate
CID 161053360
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
(4-isothiocyanatophenyl) nonanoate
CID 175120906
3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate
CID 118371396

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate?
The IUPAC name of 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate (CID 118371365) is 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate.
What is the SMILES notation for 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate?
The canonical SMILES for 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate is CCCCCC[C@H](CCCCCCCCCCC(=O)OCCc1ccc(N=C=O)cc1)OCC(=O)Cc1ccc(OC#N)cc1.
What is the InChIKey of 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate?
The InChIKey is FIYZPJSTZFTYNS-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H50N2O6/c1-2-3-4-11-14-35(44-28-34(41)27-32-19-23-36(24-20-32)45-29-38)15-12-9-7-5-6-8-10-13-16-37(42)43-26-25-31-17-21-33(22-18-31)39-30-40/h17-24,35H,2-16,25-28H2,1H3/t35-/m1/s1.
What are the key properties of 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate?
2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate has a molecular weight of 618.82 g/mol, XLogP of 8.67, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate is sourced from PubChem (CID 118371365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).