4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile

C26H28N2O2 — CID 143092432

IUPAC4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CCCCCCCCCCC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H28N2O2/c27-19-21-11-15-23(16-12-21)25(29)9-7-5-3-1-2-4-6-8-10-26(30)24-17-13-22(20-28)14-18-24/h11-18H,1-10H2
InChIKeyMUPZRTNMHMEYMK-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.40
Rot. Bonds13

About 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile (PubChem CID 143092432) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile.

Molecular Properties

Compound Name4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
PubChem CID143092432
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CCCCCCCCCCC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H28N2O2/c27-19-21-11-15-23(16-12-21)25(29)9-7-5-3-1-2-4-6-8-10-26(30)24-17-13-22(20-28)14-18-24/h11-18H,1-10H2
InChIKeyMUPZRTNMHMEYMK-UHFFFAOYSA-N
XLogP6.40
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.40
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

4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
4-[2-(ethylideneamino)acetyl]benzonitrile
CID 59983068
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
1,15-diphenylpentadecane-1,15-dione
CID 159981687

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile?
The IUPAC name of 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile (CID 143092432) is 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile.
What is the SMILES notation for 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile?
The canonical SMILES for 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile is N#Cc1ccc(C(=O)CCCCCCCCCCC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile?
The InChIKey is MUPZRTNMHMEYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c27-19-21-11-15-23(16-12-21)25(29)9-7-5-3-1-2-4-6-8-10-26(30)24-17-13-22(20-28)14-18-24/h11-18H,1-10H2.
What are the key properties of 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile?
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile has a molecular weight of 400.52 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile is sourced from PubChem (CID 143092432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).