ethane;ethynoxybenzene;phenyl cyanate;propane

C22H31NO2 — CID 90970568

IUPACethane;ethynoxybenzene;phenyl cyanate;propane
SMILESC#COc1ccccc1.CC.CC.CCC.N#COc1ccccc1
InChIInChI=1S/C8H6O.C7H5NO.C3H8.2C2H6/c1-2-9-8-6-4-3-5-7-8;8-6-9-7-4-2-1-3-5-7;1-3-2;2*1-2/h1,3-7H;1-5H;3H2,1-2H3;2*1-2H3
InChIKeyGIOZKOWCMWFMBF-UHFFFAOYSA-N
MW341.50 g/mol
LogP6.67
Rot. Bonds2

About ethane;ethynoxybenzene;phenyl cyanate;propane

ethane;ethynoxybenzene;phenyl cyanate;propane (PubChem CID 90970568) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is ethane;ethynoxybenzene;phenyl cyanate;propane.

Molecular Properties

Compound Nameethane;ethynoxybenzene;phenyl cyanate;propane
PubChem CID90970568
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Nameethane;ethynoxybenzene;phenyl cyanate;propane
SMILESC#COc1ccccc1.CC.CC.CCC.N#COc1ccccc1
InChIInChI=1S/C8H6O.C7H5NO.C3H8.2C2H6/c1-2-9-8-6-4-3-5-7-8;8-6-9-7-4-2-1-3-5-7;1-3-2;2*1-2/h1,3-7H;1-5H;3H2,1-2H3;2*1-2H3
InChIKeyGIOZKOWCMWFMBF-UHFFFAOYSA-N
XLogP6.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.67
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

methane;phenyl cyanate;propane
CID 158347144
1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
CID 157087035
[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
CID 59049036
(2-methylphenyl) cyanate;phenyl cyanate
CID 142108602
1,3-di(propan-2-yl)benzene;phenyl cyanate
CID 159209579
ethane;phenoxybenzene;propane
CID 90923491
ethane;prop-2-ynoxybenzene
CID 144946264
ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
CID 158122211
anisole;argon;propane
CID 165043377
[4-(dimethylamino)phenyl] cyanate
CID 143832425
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
CID 159085981

Frequently Asked Questions

What is the IUPAC name of ethane;ethynoxybenzene;phenyl cyanate;propane?
The IUPAC name of ethane;ethynoxybenzene;phenyl cyanate;propane (CID 90970568) is ethane;ethynoxybenzene;phenyl cyanate;propane.
What is the SMILES notation for ethane;ethynoxybenzene;phenyl cyanate;propane?
The canonical SMILES for ethane;ethynoxybenzene;phenyl cyanate;propane is C#COc1ccccc1.CC.CC.CCC.N#COc1ccccc1.
What is the InChIKey of ethane;ethynoxybenzene;phenyl cyanate;propane?
The InChIKey is GIOZKOWCMWFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C7H5NO.C3H8.2C2H6/c1-2-9-8-6-4-3-5-7-8;8-6-9-7-4-2-1-3-5-7;1-3-2;2*1-2/h1,3-7H;1-5H;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;ethynoxybenzene;phenyl cyanate;propane?
ethane;ethynoxybenzene;phenyl cyanate;propane has a molecular weight of 341.50 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethynoxybenzene;phenyl cyanate;propane is sourced from PubChem (CID 90970568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).