N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline

C23H19ClFN3O2 — CID 15990097

IUPACN-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(c2ccc(Cl)cc2)c2nnc(-c3cccc(F)c3)o2)cc1
InChIInChI=1S/C23H19ClFN3O2/c1-2-29-20-12-10-19(11-13-20)26-21(15-6-8-17(24)9-7-15)23-28-27-22(30-23)16-4-3-5-18(25)14-16/h3-14,21,26H,2H2,1H3
InChIKeyYSCQNIWUMXQCMS-UHFFFAOYSA-N
MW423.88 g/mol
LogP6.13
Rot. Bonds7

About N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline

N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline (PubChem CID 15990097) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline
PubChem CID15990097
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC NameN-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(c2ccc(Cl)cc2)c2nnc(-c3cccc(F)c3)o2)cc1
InChIInChI=1S/C23H19ClFN3O2/c1-2-29-20-12-10-19(11-13-20)26-21(15-6-8-17(24)9-7-15)23-28-27-22(30-23)16-4-3-5-18(25)14-16/h3-14,21,26H,2H2,1H3
InChIKeyYSCQNIWUMXQCMS-UHFFFAOYSA-N
XLogP6.13
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline (CID 15990097) is N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline is CCOc1ccc(NC(c2ccc(Cl)cc2)c2nnc(-c3cccc(F)c3)o2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline?
The InChIKey is YSCQNIWUMXQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c1-2-29-20-12-10-19(11-13-20)26-21(15-6-8-17(24)9-7-15)23-28-27-22(30-23)16-4-3-5-18(25)14-16/h3-14,21,26H,2H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline?
N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline has a molecular weight of 423.88 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 15990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).