ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate

C25H28ClN3O6 — CID 89381104

About ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate

ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate (PubChem CID 89381104) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate
• PubChem CID: 89381104
• Molecular Formula: C25H28ClN3O6
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate
• SMILES: C=C1Oc2cc(OCC(=O)OCC)ccc2N1CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1
• InChI: InChI=1S/C25H28ClN3O6/c1-4-33-25(31)16-34-19-6-8-21-23(14-19)35-17(2)29(21)15-24(30)28-11-9-27(10-12-28)18-5-7-20(26)22(13-18)32-3/h5-8,13-14H,2,4,9-12,15-16H2,1,3H3
• InChIKey: YLSLQDJXYFDYCX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 80.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate (CID 89381104) is ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate is C=C1Oc2cc(OCC(=O)OCC)ccc2N1CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)CC1.

What is the InChIKey of ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate?

The InChIKey is YLSLQDJXYFDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c1-4-33-25(31)16-34-19-6-8-21-23(14-19)35-17(2)29(21)15-24(30)28-11-9-27(10-12-28)18-5-7-20(26)22(13-18)32-3/h5-8,13-14H,2,4,9-12,15-16H2,1,3H3.

What are the key properties of ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate?

ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate has a molecular weight of 501.97 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylidene-1,3-benzoxazol-6-yl]oxy]acetate is sourced from PubChem (CID 89381104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).