4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile

C42H53N3O2 — CID 101334798

IUPAC4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)nc1
InChIInChI=1S/C42H53N3O2/c1-2-3-4-5-6-7-8-9-11-14-17-36-33-44-42(45-34-36)39-24-28-41(29-25-39)47-31-16-13-10-12-15-30-46-40-26-22-38(23-27-40)37-20-18-35(32-43)19-21-37/h18-29,33-34H,2-17,30-31H2,1H3
InChIKeyZQSJEXHXMROCGB-UHFFFAOYSA-N
MW631.91 g/mol
LogP11.55
Rot. Bonds23

About 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile

4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile (PubChem CID 101334798) has the molecular formula C42H53N3O2 and a molecular weight of 631.91 g/mol. Its IUPAC name is 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
PubChem CID101334798
Molecular FormulaC42H53N3O2
Molecular Weight631.91 g/mol
Exact Mass631.41
IUPAC Name4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)nc1
InChIInChI=1S/C42H53N3O2/c1-2-3-4-5-6-7-8-9-11-14-17-36-33-44-42(45-34-36)39-24-28-41(29-25-39)47-31-16-13-10-12-15-30-46-40-26-22-38(23-27-40)37-20-18-35(32-43)19-21-37/h18-29,33-34H,2-17,30-31H2,1H3
InChIKeyZQSJEXHXMROCGB-UHFFFAOYSA-N
XLogP11.55
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.91
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
4-[4-(5-heptylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile;4-[4-(5-hexylpyrimidin-2-yl)phenoxy]-2-methylbutanenitrile
CID 70428472
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
4-[4-(5-dodecylpyrimidin-2-yl)phenoxy]-2-ethylbutanenitrile
CID 67814521

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile (CID 101334798) is 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile is CCCCCCCCCCCCc1cnc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)nc1.
What is the InChIKey of 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile?
The InChIKey is ZQSJEXHXMROCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O2/c1-2-3-4-5-6-7-8-9-11-14-17-36-33-44-42(45-34-36)39-24-28-41(29-25-39)47-31-16-13-10-12-15-30-46-40-26-22-38(23-27-40)37-20-18-35(32-43)19-21-37/h18-29,33-34H,2-17,30-31H2,1H3.
What are the key properties of 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile?
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile has a molecular weight of 631.91 g/mol, XLogP of 11.55, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile is sourced from PubChem (CID 101334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).