5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile

C33H44N2O2 — CID 134420906

IUPAC5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(/C=C/CCCCCCCCCOc2ccc(C#N)cc2)cc1C#N
InChIInChI=1S/C33H44N2O2/c1-2-3-4-5-12-16-25-37-33-23-20-29(26-31(33)28-35)17-14-11-9-7-6-8-10-13-15-24-36-32-21-18-30(27-34)19-22-32/h14,17-23,26H,2-13,15-16,24-25H2,1H3/b17-14+
InChIKeyIBJYUQOFGGHDAU-SAPNQHFASA-N
MW500.73 g/mol
LogP9.38
Rot. Bonds20

About 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile

5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile (PubChem CID 134420906) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile.

Molecular Properties

Compound Name5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
PubChem CID134420906
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(/C=C/CCCCCCCCCOc2ccc(C#N)cc2)cc1C#N
InChIInChI=1S/C33H44N2O2/c1-2-3-4-5-12-16-25-37-33-23-20-29(26-31(33)28-35)17-14-11-9-7-6-8-10-13-15-24-36-32-21-18-30(27-34)19-22-32/h14,17-23,26H,2-13,15-16,24-25H2,1H3/b17-14+
InChIKeyIBJYUQOFGGHDAU-SAPNQHFASA-N
XLogP9.38
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
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4-decoxybenzonitrile
CID 19021371
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
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1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
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CID 122400688
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CID 102404541

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile?
The IUPAC name of 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile (CID 134420906) is 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile.
What is the SMILES notation for 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile?
The canonical SMILES for 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile is CCCCCCCCOc1ccc(/C=C/CCCCCCCCCOc2ccc(C#N)cc2)cc1C#N.
What is the InChIKey of 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile?
The InChIKey is IBJYUQOFGGHDAU-SAPNQHFASA-N. The full InChI is InChI=1S/C33H44N2O2/c1-2-3-4-5-12-16-25-37-33-23-20-29(26-31(33)28-35)17-14-11-9-7-6-8-10-13-15-24-36-32-21-18-30(27-34)19-22-32/h14,17-23,26H,2-13,15-16,24-25H2,1H3/b17-14+.
What are the key properties of 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile?
5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile has a molecular weight of 500.73 g/mol, XLogP of 9.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile is sourced from PubChem (CID 134420906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).