N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline

C24H28ClN — CID 127032309

IUPACN-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline
SMILESC=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)cc2)cc1)CCC=C(C)C
InChIInChI=1S/C24H28ClN/c1-5-24(4,17-6-7-19(2)3)18-16-20-8-12-22(13-9-20)26-23-14-10-21(25)11-15-23/h5,7-16,18,26H,1,6,17H2,2-4H3/b18-16+/t24-/m1/s1
InChIKeyREZIKIQXCOKCGL-KWYINTIXSA-N
MW365.95 g/mol
LogP8.04
Rot. Bonds8

About N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline

N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline (PubChem CID 127032309) has the molecular formula C24H28ClN and a molecular weight of 365.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline
PubChem CID127032309
Molecular FormulaC24H28ClN
Molecular Weight365.95 g/mol
Exact Mass365.19
IUPAC NameN-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline
SMILESC=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)cc2)cc1)CCC=C(C)C
InChIInChI=1S/C24H28ClN/c1-5-24(4,17-6-7-19(2)3)18-16-20-8-12-22(13-9-20)26-23-14-10-21(25)11-15-23/h5,7-16,18,26H,1,6,17H2,2-4H3/b18-16+/t24-/m1/s1
InChIKeyREZIKIQXCOKCGL-KWYINTIXSA-N
XLogP8.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.95
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline?
The IUPAC name of N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline (CID 127032309) is N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline?
The canonical SMILES for N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline is C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)cc2)cc1)CCC=C(C)C.
What is the InChIKey of N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline?
The InChIKey is REZIKIQXCOKCGL-KWYINTIXSA-N. The full InChI is InChI=1S/C24H28ClN/c1-5-24(4,17-6-7-19(2)3)18-16-20-8-12-22(13-9-20)26-23-14-10-21(25)11-15-23/h5,7-16,18,26H,1,6,17H2,2-4H3/b18-16+/t24-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline?
N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline has a molecular weight of 365.95 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]aniline is sourced from PubChem (CID 127032309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).