[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate

C21H22N2O4 — CID 138514495

IUPAC[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate
SMILESCCC(c1cc(OC#N)c(OC)cc1C)c1cc(OC#N)c(OC)cc1C
InChIInChI=1S/C21H22N2O4/c1-6-15(16-9-20(26-11-22)18(24-4)7-13(16)2)17-10-21(27-12-23)19(25-5)8-14(17)3/h7-10,15H,6H2,1-5H3
InChIKeyAKNGWYXKXQRCJF-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.58
Rot. Bonds7

About [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate

[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate (PubChem CID 138514495) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate.

Molecular Properties

Compound Name[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate
PubChem CID138514495
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate
SMILESCCC(c1cc(OC#N)c(OC)cc1C)c1cc(OC#N)c(OC)cc1C
InChIInChI=1S/C21H22N2O4/c1-6-15(16-9-20(26-11-22)18(24-4)7-13(16)2)17-10-21(27-12-23)19(25-5)8-14(17)3/h7-10,15H,6H2,1-5H3
InChIKeyAKNGWYXKXQRCJF-UHFFFAOYSA-N
XLogP4.58
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
CID 138514493
1-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
1-(4,5-dimethoxy-2-methylphenyl)-N-ethylpropan-1-amine
CID 43626772
1-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 10703654
(5-chloro-2,4-dimethoxyphenyl) cyanate
CID 138585802
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946360
1-butan-2-yl-5-methoxy-2,4-dimethylbenzene
CID 144980692
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol
CID 116831267
1-(4,5-dimethoxy-2-methylphenyl)pentan-1-ol
CID 61080758
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538

Frequently Asked Questions

What is the IUPAC name of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate?
The IUPAC name of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate (CID 138514495) is [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate.
What is the SMILES notation for [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate?
The canonical SMILES for [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate is CCC(c1cc(OC#N)c(OC)cc1C)c1cc(OC#N)c(OC)cc1C.
What is the InChIKey of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate?
The InChIKey is AKNGWYXKXQRCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-6-15(16-9-20(26-11-22)18(24-4)7-13(16)2)17-10-21(27-12-23)19(25-5)8-14(17)3/h7-10,15H,6H2,1-5H3.
What are the key properties of [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate?
[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate has a molecular weight of 366.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(5-cyanato-4-methoxy-2-methylphenyl)propyl]-2-methoxy-4-methylphenyl] cyanate is sourced from PubChem (CID 138514495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).