5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline

C26H27ClFNO — CID 70411793

IUPAC5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C26H27ClFNO/c1-3-20(21-14-16-26(30-4-2)23(27)18-21)10-8-9-19-13-15-24(28)25(17-19)29-22-11-6-5-7-12-22/h3,5-7,11-18,20,29H,1,4,8-10H2,2H3
InChIKeyCAJKGFIYLBPXMV-UHFFFAOYSA-N
MW423.96 g/mol
LogP7.91
Rot. Bonds10

About 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline

5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline (PubChem CID 70411793) has the molecular formula C26H27ClFNO and a molecular weight of 423.96 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline
PubChem CID70411793
Molecular FormulaC26H27ClFNO
Molecular Weight423.96 g/mol
Exact Mass423.18
IUPAC Name5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C26H27ClFNO/c1-3-20(21-14-16-26(30-4-2)23(27)18-21)10-8-9-19-13-15-24(28)25(17-19)29-22-11-6-5-7-12-22/h3,5-7,11-18,20,29H,1,4,8-10H2,2H3
InChIKeyCAJKGFIYLBPXMV-UHFFFAOYSA-N
XLogP7.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 57.91
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-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline (CID 70411793) is 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline is C=CC(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)c(Cl)c1.
What is the InChIKey of 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline?
The InChIKey is CAJKGFIYLBPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO/c1-3-20(21-14-16-26(30-4-2)23(27)18-21)10-8-9-19-13-15-24(28)25(17-19)29-22-11-6-5-7-12-22/h3,5-7,11-18,20,29H,1,4,8-10H2,2H3.
What are the key properties of 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline?
5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline has a molecular weight of 423.96 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 70411793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).