2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C31H28N2O5 — CID 91025195

About 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 91025195) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 91025195
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(c3ccccc3)CC2=N1
• InChI: InChI=1S/C31H28N2O5/c1-20-28(31(35)38-17-16-21-8-4-2-5-9-21)29(23-12-14-25(15-13-23)33(36)37)30-26(32-20)18-24(19-27(30)34)22-10-6-3-7-11-22/h2-15,24,29-30H,16-19H2,1H3
• InChIKey: VZBDUQBTCGEBJI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 98.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The IUPAC name of 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 91025195) is 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(c3ccccc3)CC2=N1.

What is the InChIKey of 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The InChIKey is VZBDUQBTCGEBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-20-28(31(35)38-17-16-21-8-4-2-5-9-21)29(23-12-14-25(15-13-23)33(36)37)30-26(32-20)18-24(19-27(30)34)22-10-6-3-7-11-22/h2-15,24,29-30H,16-19H2,1H3.

What are the key properties of 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 91025195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).