[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate

C18H15NO2 — CID 59049036

IUPAC[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
SMILESC#COc1ccc(C(C)(C)c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C18H15NO2/c1-4-20-16-9-5-14(6-10-16)18(2,3)15-7-11-17(12-8-15)21-13-19/h1,5-12H,2-3H3
InChIKeyFBZOKXJJRONVEP-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.84
Rot. Bonds4

About [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate

[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate (PubChem CID 59049036) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
PubChem CID59049036
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
SMILESC#COc1ccc(C(C)(C)c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C18H15NO2/c1-4-20-16-9-5-14(6-10-16)18(2,3)15-7-11-17(12-8-15)21-13-19/h1,5-12H,2-3H3
InChIKeyFBZOKXJJRONVEP-UHFFFAOYSA-N
XLogP3.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-iodopropan-2-yl)phenyl] cyanate
CID 22366909
[4-(2-methylbutan-2-yl)phenyl] cyanate
CID 174165723
ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
CID 14716637
[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate
CID 139634347
ethane;1-ethynoxy-4-methylbenzene;methane
CID 142112403
O-[4-[2-(4-aminooxyphenyl)propan-2-yl]phenyl]hydroxylamine
CID 67933990
[4-(dimethylamino)phenyl] cyanate
CID 143832425
3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid
CID 139964463
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
1-propa-1,2-dienoxy-4-[2-(4-propa-1,2-dienoxyphenyl)propan-2-yl]benzene
CID 14597339
[4-(phosphanylamino)phenyl] cyanate
CID 69032253

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate?
The IUPAC name of [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate (CID 59049036) is [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate.
What is the SMILES notation for [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate?
The canonical SMILES for [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate is C#COc1ccc(C(C)(C)c2ccc(OC#N)cc2)cc1.
What is the InChIKey of [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate?
The InChIKey is FBZOKXJJRONVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-4-20-16-9-5-14(6-10-16)18(2,3)15-7-11-17(12-8-15)21-13-19/h1,5-12H,2-3H3.
What are the key properties of [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate?
[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate has a molecular weight of 277.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate is sourced from PubChem (CID 59049036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).