[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate

C41H54N4O7 — CID 161053360

IUPAC[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate
SMILESCC(=O)C(Cc1ccc(OC#N)cc1)N=C=O.CCCCCCCCCCCCCCCCC(C)OC(=O)C(Cc1ccc(OC#N)cc1)N=C=O
InChIInChI=1S/C29H44N2O4.C12H10N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(2)35-29(33)28(31-24-32)22-26-18-20-27(21-19-26)34-23-30;1-9(16)12(14-8-15)6-10-2-4-11(5-3-10)17-7-13/h18-21,25,28H,3-17,22H2,1-2H3;2-5,12H,6H2,1H3
InChIKeyUCKUOIXRSBYQLP-UHFFFAOYSA-N
MW714.90 g/mol
LogP8.98
Rot. Bonds26

About [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate

[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate (PubChem CID 161053360) has the molecular formula C41H54N4O7 and a molecular weight of 714.90 g/mol. Its IUPAC name is [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate.

Molecular Properties

Compound Name[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate
PubChem CID161053360
Molecular FormulaC41H54N4O7
Molecular Weight714.90 g/mol
Exact Mass714.40
IUPAC Name[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate
SMILESCC(=O)C(Cc1ccc(OC#N)cc1)N=C=O.CCCCCCCCCCCCCCCCC(C)OC(=O)C(Cc1ccc(OC#N)cc1)N=C=O
InChIInChI=1S/C29H44N2O4.C12H10N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(2)35-29(33)28(31-24-32)22-26-18-20-27(21-19-26)34-23-30;1-9(16)12(14-8-15)6-10-2-4-11(5-3-10)17-7-13/h18-21,25,28H,3-17,22H2,1-2H3;2-5,12H,6H2,1H3
InChIKeyUCKUOIXRSBYQLP-UHFFFAOYSA-N
XLogP8.98
TPSA168.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate with MolForge

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Related Compounds

diethyl 2-[(4-cyanatophenyl)methyl]propanedioate
CID 71321170
octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate
CID 70400209
3-[(4-methoxyphenyl)methyl]hexadecan-2-one
CID 70021103
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate
CID 118371365
methyl (2S)-2-isocyanatooctanoate
CID 145435405
octan-2-yl 2-bromo-3-oxobutanoate
CID 87346714
methyl 2-isocyanatononanoate
CID 141217801
[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
CID 152787057
[4-(3-methylheptyl)phenyl] cyanate
CID 146172291
octan-2-yl 4-cyanobenzoate
CID 582576

Frequently Asked Questions

What is the IUPAC name of [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate?
The IUPAC name of [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate (CID 161053360) is [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate.
What is the SMILES notation for [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate?
The canonical SMILES for [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate is CC(=O)C(Cc1ccc(OC#N)cc1)N=C=O.CCCCCCCCCCCCCCCCC(C)OC(=O)C(Cc1ccc(OC#N)cc1)N=C=O.
What is the InChIKey of [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate?
The InChIKey is UCKUOIXRSBYQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4.C12H10N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(2)35-29(33)28(31-24-32)22-26-18-20-27(21-19-26)34-23-30;1-9(16)12(14-8-15)6-10-2-4-11(5-3-10)17-7-13/h18-21,25,28H,3-17,22H2,1-2H3;2-5,12H,6H2,1H3.
What are the key properties of [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate?
[4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate has a molecular weight of 714.90 g/mol, XLogP of 8.98, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-isocyanato-3-oxobutyl)phenyl] cyanate;octadecan-2-yl 3-(4-cyanatophenyl)-2-isocyanatopropanoate is sourced from PubChem (CID 161053360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).