3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol

C16H15NO2 — CID 58085326

IUPAC3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C16H15NO2/c1-17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)19-12-2-11-18/h3-10,18H,2,11-12H2
InChIKeyFCRVFJGDFZCREA-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.67
Rot. Bonds5

About 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol

3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol (PubChem CID 58085326) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
PubChem CID58085326
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C16H15NO2/c1-17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)19-12-2-11-18/h3-10,18H,2,11-12H2
InChIKeyFCRVFJGDFZCREA-UHFFFAOYSA-N
XLogP3.67
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679
1-isocyano-4-(6-methoxyhexoxy)benzene
CID 59524872
[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898608
[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898609
2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane
CID 161198739
CID 162335780
CID 162335780
2-fluoro-4-[4-[8-[4-(4-isocyanophenyl)phenoxy]octoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 59583309
6-(4-pyridin-4-ylphenoxy)hexan-1-ol
CID 67931707

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol?
The IUPAC name of 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol (CID 58085326) is 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol is [C-]#[N+]c1ccc(-c2ccc(OCCCO)cc2)cc1.
What is the InChIKey of 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol?
The InChIKey is FCRVFJGDFZCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)19-12-2-11-18/h3-10,18H,2,11-12H2.
What are the key properties of 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol?
3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol is sourced from PubChem (CID 58085326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).