3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane

C30H25N3O3 — CID 157450705

IUPAC3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
SMILESC.CC#CCOc1cccc(C#N)c1.N#Cc1cccc(OCC#CCOc2cccc(C#N)c2)c1
InChIInChI=1S/C18H12N2O2.C11H9NO.CH4/c19-13-15-5-3-7-17(11-15)21-9-1-2-10-22-18-8-4-6-16(12-18)14-20;1-2-3-7-13-11-6-4-5-10(8-11)9-12;/h3-8,11-12H,9-10H2;4-6,8H,7H2,1H3;1H4
InChIKeyBSTNMXHMRIDRTI-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.49
Rot. Bonds6

About 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane

3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane (PubChem CID 157450705) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane.

Molecular Properties

Compound Name3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
PubChem CID157450705
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
SMILESC.CC#CCOc1cccc(C#N)c1.N#Cc1cccc(OCC#CCOc2cccc(C#N)c2)c1
InChIInChI=1S/C18H12N2O2.C11H9NO.CH4/c19-13-15-5-3-7-17(11-15)21-9-1-2-10-22-18-8-4-6-16(12-18)14-20;1-2-3-7-13-11-6-4-5-10(8-11)9-12;/h3-8,11-12H,9-10H2;4-6,8H,7H2,1H3;1H4
InChIKeyBSTNMXHMRIDRTI-UHFFFAOYSA-N
XLogP5.49
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 104743889
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CID 62341053
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3-[2-(4-methylphenoxy)ethoxy]benzonitrile
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3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
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3-(3-ethoxyphenoxy)benzonitrile
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3-(2-hydroxypropoxy)benzonitrile
CID 54593211
1-(3-but-2-ynoxyphenyl)ethanamine
CID 62310517
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
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CID 22683313

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane?
The IUPAC name of 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane (CID 157450705) is 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane.
What is the SMILES notation for 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane?
The canonical SMILES for 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane is C.CC#CCOc1cccc(C#N)c1.N#Cc1cccc(OCC#CCOc2cccc(C#N)c2)c1.
What is the InChIKey of 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane?
The InChIKey is BSTNMXHMRIDRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2.C11H9NO.CH4/c19-13-15-5-3-7-17(11-15)21-9-1-2-10-22-18-8-4-6-16(12-18)14-20;1-2-3-7-13-11-6-4-5-10(8-11)9-12;/h3-8,11-12H,9-10H2;4-6,8H,7H2,1H3;1H4.
What are the key properties of 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane?
3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane has a molecular weight of 475.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane is sourced from PubChem (CID 157450705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).