3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one

C20H20ClN3O5 — CID 58834349

About 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one

3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one (PubChem CID 58834349) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one
• PubChem CID: 58834349
• Molecular Formula: C20H20ClN3O5
• Molecular Weight: 417.85 g/mol
• Exact Mass: 417.11
• IUPAC Name: 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one
• SMILES: COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(O)ccc43)CC2)ccc1Cl
• InChI: InChI=1S/C20H20ClN3O5/c1-28-17-10-13(2-4-15(17)21)22-6-8-23(9-7-22)19(26)12-24-16-5-3-14(25)11-18(16)29-20(24)27/h2-5,10-11,25H,6-9,12H2,1H3
• InChIKey: XNKZZNCTEGAVOS-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.85
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one (CID 58834349) is 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one.

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

The canonical SMILES for 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one is COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(O)ccc43)CC2)ccc1Cl.

What is the InChIKey of 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one?

The InChIKey is XNKZZNCTEGAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-28-17-10-13(2-4-15(17)21)22-6-8-23(9-7-22)19(26)12-24-16-5-3-14(25)11-18(16)29-20(24)27/h2-5,10-11,25H,6-9,12H2,1H3.

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

3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one has a molecular weight of 417.85 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one is sourced from PubChem (CID 58834349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).