5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline

C28H32FNO — CID 70412250

IUPAC5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H32FNO/c1-4-28(5-2,23-15-17-25(18-16-23)31-6-3)20-10-11-22-14-19-26(29)27(21-22)30-24-12-8-7-9-13-24/h4,7-9,12-19,21,30H,1,5-6,10-11,20H2,2-3H3
InChIKeyLWHCVVXCSYQVOV-UHFFFAOYSA-N
MW417.57 g/mol
LogP7.82
Rot. Bonds11

About 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline

5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline (PubChem CID 70412250) has the molecular formula C28H32FNO and a molecular weight of 417.57 g/mol. Its IUPAC name is 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
PubChem CID70412250
Molecular FormulaC28H32FNO
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H32FNO/c1-4-28(5-2,23-15-17-25(18-16-23)31-6-3)20-10-11-22-14-19-26(29)27(21-22)30-24-12-8-7-9-13-24/h4,7-9,12-19,21,30H,1,5-6,10-11,20H2,2-3H3
InChIKeyLWHCVVXCSYQVOV-UHFFFAOYSA-N
XLogP7.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 57.82
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-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline (CID 70412250) is 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline is C=CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
The InChIKey is LWHCVVXCSYQVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO/c1-4-28(5-2,23-15-17-25(18-16-23)31-6-3)20-10-11-22-14-19-26(29)27(21-22)30-24-12-8-7-9-13-24/h4,7-9,12-19,21,30H,1,5-6,10-11,20H2,2-3H3.
What are the key properties of 5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
5-[4-(4-ethoxyphenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline has a molecular weight of 417.57 g/mol, XLogP of 7.82, 11 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-ethylhex-5-enyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 70412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).