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

C35H33N3O4 — CID 92853055

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

(E)-N-[(2R,4R)-2-methyl-1-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide (PubChem CID 92853055) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (E)-N-[(2R,4R)-2-methyl-1-(4-propylbenzoyl)-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-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide
• PubChem CID: 92853055
• Molecular Formula: C35H33N3O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.25
• IUPAC Name: (E)-N-[(2R,4R)-2-methyl-1-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide
• SMILES: CCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1
• InChI: InChI=1S/C35H33N3O4/c1-3-9-26-14-19-28(20-15-26)35(40)36-25(2)24-33(31-12-7-8-13-32(31)36)37(29-10-5-4-6-11-29)34(39)23-18-27-16-21-30(22-17-27)38(41)42/h4-8,10-23,25,33H,3,9,24H2,1-2H3/b23-18+/t25-,33-/m1/s1
• InChIKey: OIAHKRFFTUUJSB-VDFUTYRLSA-N
• XLogP: 7.77
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-propylbenzoyl)-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-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide (CID 92853055) is (E)-N-[(2R,4R)-2-methyl-1-(4-propylbenzoyl)-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-(4-propylbenzoyl)-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-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide is CCCc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3)C[C@H]2C)cc1.

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

The InChIKey is OIAHKRFFTUUJSB-VDFUTYRLSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-3-9-26-14-19-28(20-15-26)35(40)36-25(2)24-33(31-12-7-8-13-32(31)36)37(29-10-5-4-6-11-29)34(39)23-18-27-16-21-30(22-17-27)38(41)42/h4-8,10-23,25,33H,3,9,24H2,1-2H3/b23-18+/t25-,33-/m1/s1.

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

(E)-N-[(2R,4R)-2-methyl-1-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide has a molecular weight of 559.67 g/mol, XLogP of 7.77, 8 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-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide is sourced from PubChem (CID 92853055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).