2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline

C28H32FNO — CID 70411866

IUPAC2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline
SMILESC=CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H32FNO/c1-5-28(4,23-14-16-25(17-15-23)31-21(2)3)19-9-10-22-13-18-26(29)27(20-22)30-24-11-7-6-8-12-24/h5-8,11-18,20-21,30H,1,9-10,19H2,2-4H3
InChIKeyJUBJVIMEBBAPLC-UHFFFAOYSA-N
MW417.57 g/mol
LogP7.82
Rot. Bonds10

About 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline

2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline (PubChem CID 70411866) has the molecular formula C28H32FNO and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline.

Molecular Properties

Compound Name2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline
PubChem CID70411866
Molecular FormulaC28H32FNO
Molecular Weight417.57 g/mol
Exact Mass417.25
IUPAC Name2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline
SMILESC=CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H32FNO/c1-5-28(4,23-14-16-25(17-15-23)31-21(2)3)19-9-10-22-13-18-26(29)27(20-22)30-24-11-7-6-8-12-24/h5-8,11-18,20-21,30H,1,9-10,19H2,2-4H3
InChIKeyJUBJVIMEBBAPLC-UHFFFAOYSA-N
XLogP7.82
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 ≤ 57.82
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 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline?
The IUPAC name of 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline (CID 70411866) is 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline.
What is the SMILES notation for 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline?
The canonical SMILES for 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline is C=CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline?
The InChIKey is JUBJVIMEBBAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO/c1-5-28(4,23-14-16-25(17-15-23)31-21(2)3)19-9-10-22-13-18-26(29)27(20-22)30-24-11-7-6-8-12-24/h5-8,11-18,20-21,30H,1,9-10,19H2,2-4H3.
What are the key properties of 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline?
2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline has a molecular weight of 417.57 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-enyl]-N-phenylaniline is sourced from PubChem (CID 70411866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).