4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile

C17H19NO3 — CID 22915369

IUPAC4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCc1ccc(CO)o1
InChIInChI=1S/C17H19NO3/c1-12-8-14(10-18)9-13(2)17(12)20-7-3-4-15-5-6-16(11-19)21-15/h5-6,8-9,19H,3-4,7,11H2,1-2H3
InChIKeyQOLHKOGHJDBTBU-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.27
Rot. Bonds6

About 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile

4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile (PubChem CID 22915369) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
PubChem CID22915369
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCc1ccc(CO)o1
InChIInChI=1S/C17H19NO3/c1-12-8-14(10-18)9-13(2)17(12)20-7-3-4-15-5-6-16(11-19)21-15/h5-6,8-9,19H,3-4,7,11H2,1-2H3
InChIKeyQOLHKOGHJDBTBU-UHFFFAOYSA-N
XLogP3.27
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile (CID 22915369) is 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCCCc1ccc(CO)o1.
What is the InChIKey of 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile?
The InChIKey is QOLHKOGHJDBTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-8-14(10-18)9-13(2)17(12)20-7-3-4-15-5-6-16(11-19)21-15/h5-6,8-9,19H,3-4,7,11H2,1-2H3.
What are the key properties of 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile?
4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile has a molecular weight of 285.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 22915369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).