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

C27H30FNO — CID 14279560

IUPAC5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C27H30FNO/c1-4-27(3,22-14-16-24(17-15-22)30-5-2)19-9-10-21-13-18-25(28)26(20-21)29-23-11-7-6-8-12-23/h4,6-8,11-18,20,29H,1,5,9-10,19H2,2-3H3
InChIKeyJXTNGZKYFHBPDT-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.43
Rot. Bonds10

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

5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline (PubChem CID 14279560) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline
PubChem CID14279560
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Name5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C27H30FNO/c1-4-27(3,22-14-16-24(17-15-22)30-5-2)19-9-10-21-13-18-25(28)26(20-21)29-23-11-7-6-8-12-23/h4,6-8,11-18,20,29H,1,5,9-10,19H2,2-3H3
InChIKeyJXTNGZKYFHBPDT-UHFFFAOYSA-N
XLogP7.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.43
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-phenylaniline?
The IUPAC name of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline (CID 14279560) is 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline is C=CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline?
The InChIKey is JXTNGZKYFHBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO/c1-4-27(3,22-14-16-24(17-15-22)30-5-2)19-9-10-21-13-18-25(28)26(20-21)29-23-11-7-6-8-12-23/h4,6-8,11-18,20,29H,1,5,9-10,19H2,2-3H3.
What are the key properties of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline?
5-[4-(4-ethoxyphenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline has a molecular weight of 403.54 g/mol, XLogP of 7.43, 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-phenylaniline is sourced from PubChem (CID 14279560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).