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

C25H29N3O4 — CID 6619826

IUPAC4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIInChI=1S/C25H29N3O4/c1-30-22-10-6-19(7-11-22)24-18-20(26-32-24)4-3-5-25(29)28-16-14-27(15-17-28)21-8-12-23(31-2)13-9-21/h6-13,18H,3-5,14-17H2,1-2H3
InChIKeyYAJBQUYSLXVFSB-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.03
Rot. Bonds8

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

4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 6619826) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID6619826
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIInChI=1S/C25H29N3O4/c1-30-22-10-6-19(7-11-22)24-18-20(26-32-24)4-3-5-25(29)28-16-14-27(15-17-28)21-8-12-23(31-2)13-9-21/h6-13,18H,3-5,14-17H2,1-2H3
InChIKeyYAJBQUYSLXVFSB-UHFFFAOYSA-N
XLogP4.03
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.03
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-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 6619826) is 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is COc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is YAJBQUYSLXVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-30-22-10-6-19(7-11-22)24-18-20(26-32-24)4-3-5-25(29)28-16-14-27(15-17-28)21-8-12-23(31-2)13-9-21/h6-13,18H,3-5,14-17H2,1-2H3.
What are the key properties of 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 435.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 6619826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).