[4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate

C20H20N2O3 — CID 102520871

IUPAC[4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate
SMILESCOc1cc(CCCc2cc(C)c(OC#N)c(C)c2)ccc1OC#N
InChIInChI=1S/C20H20N2O3/c1-14-9-17(10-15(2)20(14)25-13-22)6-4-5-16-7-8-18(24-12-21)19(11-16)23-3/h7-11H,4-6H2,1-3H3
InChIKeyWDZHGQSDLLDVFI-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.21
Rot. Bonds7

About [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate

[4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate (PubChem CID 102520871) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate.

Molecular Properties

Compound Name[4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate
PubChem CID102520871
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate
SMILESCOc1cc(CCCc2cc(C)c(OC#N)c(C)c2)ccc1OC#N
InChIInChI=1S/C20H20N2O3/c1-14-9-17(10-15(2)20(14)25-13-22)6-4-5-16-7-8-18(24-12-21)19(11-16)23-3/h7-11H,4-6H2,1-3H3
InChIKeyWDZHGQSDLLDVFI-UHFFFAOYSA-N
XLogP4.21
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate?
The IUPAC name of [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate (CID 102520871) is [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate.
What is the SMILES notation for [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate?
The canonical SMILES for [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate is COc1cc(CCCc2cc(C)c(OC#N)c(C)c2)ccc1OC#N.
What is the InChIKey of [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate?
The InChIKey is WDZHGQSDLLDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-9-17(10-15(2)20(14)25-13-22)6-4-5-16-7-8-18(24-12-21)19(11-16)23-3/h7-11H,4-6H2,1-3H3.
What are the key properties of [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate?
[4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate has a molecular weight of 336.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyanato-3,5-dimethylphenyl)propyl]-2-methoxyphenyl] cyanate is sourced from PubChem (CID 102520871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).