[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate

C16H15NO3 — CID 134360577

IUPAC[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate
SMILESCc1cc(OCc2ccccc2OC#N)c(C)cc1O
InChIInChI=1S/C16H15NO3/c1-11-8-16(12(2)7-14(11)18)19-9-13-5-3-4-6-15(13)20-10-17/h3-8,18H,9H2,1-2H3
InChIKeyLJHZLEXRHSAQFS-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.45
Rot. Bonds4

About [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate

[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate (PubChem CID 134360577) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate.

Molecular Properties

Compound Name[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate
PubChem CID134360577
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate
SMILESCc1cc(OCc2ccccc2OC#N)c(C)cc1O
InChIInChI=1S/C16H15NO3/c1-11-8-16(12(2)7-14(11)18)19-9-13-5-3-4-6-15(13)20-10-17/h3-8,18H,9H2,1-2H3
InChIKeyLJHZLEXRHSAQFS-UHFFFAOYSA-N
XLogP3.45
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
CID 144751215
[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
CID 129110258
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122646282
[3-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl] cyanate
CID 129110214
1-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]ethanone
CID 118967399
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
CID 135202650
N-methyl-2-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]acetamide
CID 129039360
2-[(4-bromo-2-methylphenyl)methoxy]phenol
CID 117219489
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064
4-(4-hydroxy-2,5-dimethylphenoxy)-2,5-dimethylphenol
CID 22041993
2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
CID 22356632
2,3-bis[(2-ethylphenoxy)methyl]phenol
CID 67177980

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate?
The IUPAC name of [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate (CID 134360577) is [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate.
What is the SMILES notation for [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate?
The canonical SMILES for [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate is Cc1cc(OCc2ccccc2OC#N)c(C)cc1O.
What is the InChIKey of [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate?
The InChIKey is LJHZLEXRHSAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-8-16(12(2)7-14(11)18)19-9-13-5-3-4-6-15(13)20-10-17/h3-8,18H,9H2,1-2H3.
What are the key properties of [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate?
[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate has a molecular weight of 269.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl] cyanate is sourced from PubChem (CID 134360577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).