[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

C35H21ClN2O8 — CID 126185194

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 126185194) has the molecular formula C35H21ClN2O8 and a molecular weight of 633.01 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
• PubChem CID: 126185194
• Molecular Formula: C35H21ClN2O8
• Molecular Weight: 633.01 g/mol
• Exact Mass: 632.10
• IUPAC Name: [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
• SMILES: O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1
• InChI: InChI=1S/C35H21ClN2O8/c36-24-14-18-27(19-15-24)45-29-11-5-10-28-30(29)34(41)37(33(28)40)26-9-4-8-23(20-26)35(42)46-32(31(39)21-6-2-1-3-7-21)22-12-16-25(17-13-22)38(43)44/h1-20,32H/t32-/m0/s1
• InChIKey: KMQYXULMAJVQHO-YTTGMZPUSA-N
• XLogP: 7.62
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.01
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate (CID 126185194) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1.

What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

The InChIKey is KMQYXULMAJVQHO-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H21ClN2O8/c36-24-14-18-27(19-15-24)45-29-11-5-10-28-30(29)34(41)37(33(28)40)26-9-4-8-23(20-26)35(42)46-32(31(39)21-6-2-1-3-7-21)22-12-16-25(17-13-22)38(43)44/h1-20,32H/t32-/m0/s1.

What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate?

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 633.01 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 126185194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).