2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide

C23H23ClN2O6 — CID 66718506

About 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide

2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 66718506) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
• PubChem CID: 66718506
• Molecular Formula: C23H23ClN2O6
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.12
• IUPAC Name: 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
• SMILES: CCOc1cc([C@@H](CC(C)=O)N2C(=O)c3cccc(NC(=O)CCl)c3C2=O)ccc1OC
• InChI: InChI=1S/C23H23ClN2O6/c1-4-32-19-11-14(8-9-18(19)31-3)17(10-13(2)27)26-22(29)15-6-5-7-16(21(15)23(26)30)25-20(28)12-24/h5-9,11,17H,4,10,12H2,1-3H3,(H,25,28)/t17-/m1/s1
• InChIKey: RREPAJHHRAPCQP-QGZVFWFLSA-N
• XLogP: 3.59
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?

The IUPAC name of 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 66718506) is 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?

The canonical SMILES for 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide is CCOc1cc([C@@H](CC(C)=O)N2C(=O)c3cccc(NC(=O)CCl)c3C2=O)ccc1OC.

What is the InChIKey of 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?

The InChIKey is RREPAJHHRAPCQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-4-32-19-11-14(8-9-18(19)31-3)17(10-13(2)27)26-22(29)15-6-5-7-16(21(15)23(26)30)25-20(28)12-24/h5-9,11,17H,4,10,12H2,1-3H3,(H,25,28)/t17-/m1/s1.

What are the key properties of 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?

2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 458.90 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 66718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).