[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C23H14Cl4N2O5 — CID 1404125

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1404125) has the molecular formula C23H14Cl4N2O5 and a molecular weight of 540.19 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 1404125
• Molecular Formula: C23H14Cl4N2O5
• Molecular Weight: 540.19 g/mol
• Exact Mass: 537.97
• IUPAC Name: [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• SMILES: C[C@@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C23H14Cl4N2O5/c1-10(29-21(31)15-16(22(29)32)18(25)20(27)19(26)17(15)24)23(33)34-9-14(30)28-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,28,30)/t10-/m0/s1
• InChIKey: AWESJKWAVPDIRY-JTQLQIEISA-N
• XLogP: 5.62
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.19
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 1404125) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is AWESJKWAVPDIRY-JTQLQIEISA-N. The full InChI is InChI=1S/C23H14Cl4N2O5/c1-10(29-21(31)15-16(22(29)32)18(25)20(27)19(26)17(15)24)23(33)34-9-14(30)28-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10H,9H2,1H3,(H,28,30)/t10-/m0/s1.

What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 540.19 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1404125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).