3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile

C29H38N2O — CID 18407533

IUPAC3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCCCCc1cccc(Oc2cccc(C#N)c2C#N)c1
InChIInChI=1S/C29H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-18-15-20-27(22-25)32-29-21-16-19-26(23-30)28(29)24-31/h15-16,18-22H,2-14,17H2,1H3
InChIKeyNVSHQKRLSJUAFZ-UHFFFAOYSA-N
MW430.64 g/mol
LogP8.86
Rot. Bonds16

About 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile

3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 18407533) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID18407533
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile
SMILESCCCCCCCCCCCCCCCc1cccc(Oc2cccc(C#N)c2C#N)c1
InChIInChI=1S/C29H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-18-15-20-27(22-25)32-29-21-16-19-26(23-30)28(29)24-31/h15-16,18-22H,2-14,17H2,1H3
InChIKeyNVSHQKRLSJUAFZ-UHFFFAOYSA-N
XLogP8.86
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667741
1-benzyl-2-(3-pentylphenoxy)benzene
CID 58062192
3-(3-fluorophenoxy)benzene-1,2-dicarbonitrile
CID 19895093
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
1-methoxy-3-nonadecylbenzene
CID 154507578
2-bromo-6-(3-ethylphenoxy)benzonitrile
CID 114881566
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile (CID 18407533) is 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile is CCCCCCCCCCCCCCCc1cccc(Oc2cccc(C#N)c2C#N)c1.
What is the InChIKey of 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is NVSHQKRLSJUAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-18-15-20-27(22-25)32-29-21-16-19-26(23-30)28(29)24-31/h15-16,18-22H,2-14,17H2,1H3.
What are the key properties of 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile?
3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 430.64 g/mol, XLogP of 8.86, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 18407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).