5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one

C26H34FNO2 — CID 88973675

IUPAC5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one
SMILESC=C(Nc1ccc(C(C)(C)C)cc1)C(O)(CCC)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H34FNO2/c1-6-17-26(30,18-7-8-24(29)20-9-13-22(27)14-10-20)19(2)28-23-15-11-21(12-16-23)25(3,4)5/h9-16,28,30H,2,6-8,17-18H2,1,3-5H3
InChIKeyWUUSOSUROLRZSW-UHFFFAOYSA-N
MW411.56 g/mol
LogP6.63
Rot. Bonds10

About 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one

5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one (PubChem CID 88973675) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one.

Molecular Properties

Compound Name5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one
PubChem CID88973675
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one
SMILESC=C(Nc1ccc(C(C)(C)C)cc1)C(O)(CCC)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H34FNO2/c1-6-17-26(30,18-7-8-24(29)20-9-13-22(27)14-10-20)19(2)28-23-15-11-21(12-16-23)25(3,4)5/h9-16,28,30H,2,6-8,17-18H2,1,3-5H3
InChIKeyWUUSOSUROLRZSW-UHFFFAOYSA-N
XLogP6.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one?
The IUPAC name of 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one (CID 88973675) is 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one.
What is the SMILES notation for 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one?
The canonical SMILES for 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one is C=C(Nc1ccc(C(C)(C)C)cc1)C(O)(CCC)CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one?
The InChIKey is WUUSOSUROLRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO2/c1-6-17-26(30,18-7-8-24(29)20-9-13-22(27)14-10-20)19(2)28-23-15-11-21(12-16-23)25(3,4)5/h9-16,28,30H,2,6-8,17-18H2,1,3-5H3.
What are the key properties of 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one?
5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one has a molecular weight of 411.56 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylanilino)ethenyl]-1-(4-fluorophenyl)-5-hydroxyoctan-1-one is sourced from PubChem (CID 88973675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).