(E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide

C33H37N3O4 — CID 98066825

About (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide

(E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide (PubChem CID 98066825) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide
• PubChem CID: 98066825
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide
• SMILES: CCCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C
• InChI: InChI=1S/C33H37N3O4/c1-3-4-5-6-10-17-32(37)34-25(2)24-31(29-15-11-12-16-30(29)34)35(27-13-8-7-9-14-27)33(38)23-20-26-18-21-28(22-19-26)36(39)40/h7-9,11-16,18-23,25,31H,3-6,10,17,24H2,1-2H3/b23-20+/t25-,31-/m1/s1
• InChIKey: LZJJHYYMFSRZPM-IPCXHYSGSA-N
• XLogP: 7.87
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide?

The IUPAC name of (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide (CID 98066825) is (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide is CCCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2)C[C@H]1C.

What is the InChIKey of (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide?

The InChIKey is LZJJHYYMFSRZPM-IPCXHYSGSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-3-4-5-6-10-17-32(37)34-25(2)24-31(29-15-11-12-16-30(29)34)35(27-13-8-7-9-14-27)33(38)23-20-26-18-21-28(22-19-26)36(39)40/h7-9,11-16,18-23,25,31H,3-6,10,17,24H2,1-2H3/b23-20+/t25-,31-/m1/s1.

What are the key properties of (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide?

(E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide has a molecular weight of 539.68 g/mol, XLogP of 7.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2R,4R)-2-methyl-1-octanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide is sourced from PubChem (CID 98066825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).