3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C24H27Cl2NO2 — CID 54552095

IUPAC3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H27Cl2NO2/c1-17(2)8-6-9-18(3)14-15-29-23(28)16-19-10-4-5-13-22(19)27-24-20(25)11-7-12-21(24)26/h4-5,7-8,10-14,27H,6,9,15-16H2,1-3H3
InChIKeyZKPIJPVMYCRGDY-UHFFFAOYSA-N
MW432.39 g/mol
LogP7.52
Rot. Bonds9

About 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 54552095) has the molecular formula C24H27Cl2NO2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID54552095
Molecular FormulaC24H27Cl2NO2
Molecular Weight432.39 g/mol
Exact Mass431.14
IUPAC Name3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H27Cl2NO2/c1-17(2)8-6-9-18(3)14-15-29-23(28)16-19-10-4-5-13-22(19)27-24-20(25)11-7-12-21(24)26/h4-5,7-8,10-14,27H,6,9,15-16H2,1-3H3
InChIKeyZKPIJPVMYCRGDY-UHFFFAOYSA-N
XLogP7.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3,15-dimethylhexadec-2-enyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 162364382
[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 139790238
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
(5-amino-2-oxopentyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 157152797
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethylazanium
CID 59352016
2-(2-aminoethoxy)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;hydrochloride
CID 25230838
[2-(2-methoxyethoxymethoxy)-2-oxoethyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 142648888
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 54552095) is 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is ZKPIJPVMYCRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO2/c1-17(2)8-6-9-18(3)14-15-29-23(28)16-19-10-4-5-13-22(19)27-24-20(25)11-7-12-21(24)26/h4-5,7-8,10-14,27H,6,9,15-16H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?
3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 432.39 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 54552095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).