5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline

C28H32FNO — CID 70412364

IUPAC5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline
SMILESC=CC(C)(CCCc1ccc(F)c(Nc2ccc(C)cc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H32FNO/c1-5-28(4,23-12-16-25(17-13-23)31-6-2)19-7-8-22-11-18-26(29)27(20-22)30-24-14-9-21(3)10-15-24/h5,9-18,20,30H,1,6-8,19H2,2-4H3
InChIKeyWITBFVHHZMSIQT-UHFFFAOYSA-N
MW417.57 g/mol
LogP7.74
Rot. Bonds10

About 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline

5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline (PubChem CID 70412364) has the molecular formula C28H32FNO and a molecular weight of 417.57 g/mol. Its IUPAC name is 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline
PubChem CID70412364
Molecular FormulaC28H32FNO
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline
SMILESC=CC(C)(CCCc1ccc(F)c(Nc2ccc(C)cc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H32FNO/c1-5-28(4,23-12-16-25(17-13-23)31-6-2)19-7-8-22-11-18-26(29)27(20-22)30-24-14-9-21(3)10-15-24/h5,9-18,20,30H,1,6-8,19H2,2-4H3
InChIKeyWITBFVHHZMSIQT-UHFFFAOYSA-N
XLogP7.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline?
The IUPAC name of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline (CID 70412364) is 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline.
What is the SMILES notation for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline?
The canonical SMILES for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline is C=CC(C)(CCCc1ccc(F)c(Nc2ccc(C)cc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline?
The InChIKey is WITBFVHHZMSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO/c1-5-28(4,23-12-16-25(17-13-23)31-6-2)19-7-8-22-11-18-26(29)27(20-22)30-24-14-9-21(3)10-15-24/h5,9-18,20,30H,1,6-8,19H2,2-4H3.
What are the key properties of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline?
5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline has a molecular weight of 417.57 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-methylphenyl)aniline is sourced from PubChem (CID 70412364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).