[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate

C16H15NO4 — CID 155326331

IUPAC[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate
SMILESCOc1cc(-c2ccc(OC#N)c(OC)c2)ccc1CO
InChIInChI=1S/C16H15NO4/c1-19-15-7-11(3-4-13(15)9-18)12-5-6-14(21-10-17)16(8-12)20-2/h3-8,18H,9H2,1-2H3
InChIKeyFPMNTXBHTDYKIZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.72
Rot. Bonds5

About [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate

[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate (PubChem CID 155326331) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate.

Molecular Properties

Compound Name[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate
PubChem CID155326331
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate
SMILESCOc1cc(-c2ccc(OC#N)c(OC)c2)ccc1CO
InChIInChI=1S/C16H15NO4/c1-19-15-7-11(3-4-13(15)9-18)12-5-6-14(21-10-17)16(8-12)20-2/h3-8,18H,9H2,1-2H3
InChIKeyFPMNTXBHTDYKIZ-UHFFFAOYSA-N
XLogP2.72
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)-3-methoxyphenyl]benzonitrile
CID 67529038
[2-methoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652316
[2-methoxy-4-(6-methyl-3-pyridinyl)phenyl]methanol
CID 172651536
4-(hydroxymethyl)-3-methoxyphenol
CID 3759783
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-2-[2-(hydroxymethyl)-4-[3-methoxy-4-[2-oxo-2-[2,4,5-tris(hydroxymethyl)phenyl]ethyl]phenyl]phenyl]ethanone
CID 58282489
[2-(3,4-dimethoxyphenyl)-3-pyridinyl]methanol
CID 54102100
2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
CID 131297253
2-[4-(hydroxymethyl)-3-methoxyphenyl]pyridine-3-carboxylic acid
CID 57210364

Frequently Asked Questions

What is the IUPAC name of [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate?
The IUPAC name of [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate (CID 155326331) is [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate.
What is the SMILES notation for [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate?
The canonical SMILES for [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate is COc1cc(-c2ccc(OC#N)c(OC)c2)ccc1CO.
What is the InChIKey of [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate?
The InChIKey is FPMNTXBHTDYKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-19-15-7-11(3-4-13(15)9-18)12-5-6-14(21-10-17)16(8-12)20-2/h3-8,18H,9H2,1-2H3.
What are the key properties of [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate?
[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate has a molecular weight of 285.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate is sourced from PubChem (CID 155326331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).