[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

C25H29ClN2O8 — CID 3488440

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 3488440) has the molecular formula C25H29ClN2O8 and a molecular weight of 520.97 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
• PubChem CID: 3488440
• Molecular Formula: C25H29ClN2O8
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.16
• IUPAC Name: [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1OC
• InChI: InChI=1S/C25H29ClN2O8/c1-15-11-28(12-16(2)36-15)24(30)14-35-25(31)17-5-7-21(22(9-17)33-4)34-13-23(29)27-19-10-18(26)6-8-20(19)32-3/h5-10,15-16H,11-14H2,1-4H3,(H,27,29)
• InChIKey: CFAXSKGKZSYWHA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?

The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 3488440) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?

The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1OC.

What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?

The InChIKey is CFAXSKGKZSYWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O8/c1-15-11-28(12-16(2)36-15)24(30)14-35-25(31)17-5-7-21(22(9-17)33-4)34-13-23(29)27-19-10-18(26)6-8-20(19)32-3/h5-10,15-16H,11-14H2,1-4H3,(H,27,29).

What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 520.97 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 3488440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).