[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate

C19H18N2O2 — CID 153352200

IUPAC[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
SMILESCC(CCc1ccc(OC#N)cc1)Cc1ccc(OC#N)cc1
InChIInChI=1S/C19H18N2O2/c1-15(12-17-6-10-19(11-7-17)23-14-21)2-3-16-4-8-18(9-5-16)22-13-20/h4-11,15H,2-3,12H2,1H3
InChIKeyQFIGXPOPZQARNA-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.22
Rot. Bonds7

About [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate

[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate (PubChem CID 153352200) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
PubChem CID153352200
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
SMILESCC(CCc1ccc(OC#N)cc1)Cc1ccc(OC#N)cc1
InChIInChI=1S/C19H18N2O2/c1-15(12-17-6-10-19(11-7-17)23-14-21)2-3-16-4-8-18(9-5-16)22-13-20/h4-11,15H,2-3,12H2,1H3
InChIKeyQFIGXPOPZQARNA-UHFFFAOYSA-N
XLogP4.22
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.22
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-(3-methylheptyl)phenyl] cyanate
CID 146172291
[4-(2-trichlorosilylpropyl)phenyl] cyanate
CID 22003189
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
CID 129319028
[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
CID 154951702
diethyl 2-[(4-cyanatophenyl)methyl]propanedioate
CID 71321170
[4-(3-trimethoxysilylpropyl)phenyl] cyanate
CID 15405388
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
acetylene;hydrogen;(2-methyl-4-phenylbutyl)benzene
CID 143824373
[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
CID 102021528
[4-(3-trichlorosilylpropyl)phenyl] cyanate
CID 22003246
2-methyl-4-(4-propan-2-yloxyphenyl)butan-1-amine
CID 116924949

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate?
The IUPAC name of [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate (CID 153352200) is [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate.
What is the SMILES notation for [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate?
The canonical SMILES for [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate is CC(CCc1ccc(OC#N)cc1)Cc1ccc(OC#N)cc1.
What is the InChIKey of [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate?
The InChIKey is QFIGXPOPZQARNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-15(12-17-6-10-19(11-7-17)23-14-21)2-3-16-4-8-18(9-5-16)22-13-20/h4-11,15H,2-3,12H2,1H3.
What are the key properties of [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate?
[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate has a molecular weight of 306.37 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate is sourced from PubChem (CID 153352200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).