[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate

C17H14N2O2 — CID 23051751

IUPAC[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
SMILESN#COc1ccc(CCCc2ccc(OC#N)cc2)cc1
InChIInChI=1S/C17H14N2O2/c18-12-20-16-8-4-14(5-9-16)2-1-3-15-6-10-17(11-7-15)21-13-19/h4-11H,1-3H2
InChIKeyQXNYJHJJHGLOHD-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.58
Rot. Bonds6

About [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate

[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate (PubChem CID 23051751) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
PubChem CID23051751
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
SMILESN#COc1ccc(CCCc2ccc(OC#N)cc2)cc1
InChIInChI=1S/C17H14N2O2/c18-12-20-16-8-4-14(5-9-16)2-1-3-15-6-10-17(11-7-15)21-13-19/h4-11H,1-3H2
InChIKeyQXNYJHJJHGLOHD-UHFFFAOYSA-N
XLogP3.58
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
CID 154951702
[4-(3-trichlorosilylpropyl)phenyl] cyanate
CID 22003246
[4-(3-trimethoxysilylpropyl)phenyl] cyanate
CID 15405388
[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
CID 102021528
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
[4-(3-methylheptyl)phenyl] cyanate
CID 146172291
[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
CID 153352200
[4-(2-methylprop-2-enyl)phenyl] cyanate
CID 19967623
[4-(phosphanylamino)phenyl] cyanate
CID 69032253
[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
CID 129319028
[4-(dimethylamino)phenyl] cyanate
CID 143832425
[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate
CID 67743158

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate?
The IUPAC name of [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate (CID 23051751) is [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate.
What is the SMILES notation for [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate?
The canonical SMILES for [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate is N#COc1ccc(CCCc2ccc(OC#N)cc2)cc1.
What is the InChIKey of [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate?
The InChIKey is QXNYJHJJHGLOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-12-20-16-8-4-14(5-9-16)2-1-3-15-6-10-17(11-7-15)21-13-19/h4-11H,1-3H2.
What are the key properties of [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate?
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate has a molecular weight of 278.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate is sourced from PubChem (CID 23051751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).