4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

C26H31N3O4 — CID 5309100

IUPAC4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIInChI=1S/C26H31N3O4/c1-3-32-24-11-7-20(8-12-24)25-19-21(27-33-25)5-4-6-26(30)29-17-15-28(16-18-29)22-9-13-23(31-2)14-10-22/h7-14,19H,3-6,15-18H2,1-2H3
InChIKeyYKMJHDFOXVJQOG-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.42
Rot. Bonds9

About 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 5309100) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID5309100
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIInChI=1S/C26H31N3O4/c1-3-32-24-11-7-20(8-12-24)25-19-21(27-33-25)5-4-6-26(30)29-17-15-28(16-18-29)22-9-13-23(31-2)14-10-22/h7-14,19H,3-6,15-18H2,1-2H3
InChIKeyYKMJHDFOXVJQOG-UHFFFAOYSA-N
XLogP4.42
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 5309100) is 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is CCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is YKMJHDFOXVJQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-32-24-11-7-20(8-12-24)25-19-21(27-33-25)5-4-6-26(30)29-17-15-28(16-18-29)22-9-13-23(31-2)14-10-22/h7-14,19H,3-6,15-18H2,1-2H3.
What are the key properties of 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 449.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 5309100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).