[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

C27H25ClN2O8 — CID 3279488

About [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 3279488) has the molecular formula C27H25ClN2O8 and a molecular weight of 540.96 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
• PubChem CID: 3279488
• Molecular Formula: C27H25ClN2O8
• Molecular Weight: 540.96 g/mol
• Exact Mass: 540.13
• IUPAC Name: [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1OC
• InChI: InChI=1S/C27H25ClN2O8/c1-16(31)17-4-8-20(9-5-17)29-25(32)15-38-27(34)18-6-10-23(24(12-18)36-3)37-14-26(33)30-21-13-19(28)7-11-22(21)35-2/h4-13H,14-15H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: IVIIVSQDYLTVBL-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 3279488) is [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

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

The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1OC.

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

The InChIKey is IVIIVSQDYLTVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O8/c1-16(31)17-4-8-20(9-5-17)29-25(32)15-38-27(34)18-6-10-23(24(12-18)36-3)37-14-26(33)30-21-13-19(28)7-11-22(21)35-2/h4-13H,14-15H2,1-3H3,(H,29,32)(H,30,33).

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

[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 540.96 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 3279488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).