ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate

C45H47N3O5 — CID 73005945

About ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate

ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate (PubChem CID 73005945) has the molecular formula C45H47N3O5 and a molecular weight of 709.89 g/mol. Its IUPAC name is ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate
• PubChem CID: 73005945
• Molecular Formula: C45H47N3O5
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.35
• IUPAC Name: ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=NOC)c4ccccc4)ccc32)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C45H47N3O5/c1-5-52-44(50)40(46-39-19-13-12-18-37(39)43(49)34-16-10-7-11-17-34)30-32-20-23-36(24-21-32)53-29-28-48-27-26-45(2,3)38-31-35(22-25-41(38)48)42(47-51-4)33-14-8-6-9-15-33/h6-25,31,40,46H,5,26-30H2,1-4H3
• InChIKey: BECBLESYKOEHBS-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate (CID 73005945) is ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=NOC)c4ccccc4)ccc32)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate?

The InChIKey is BECBLESYKOEHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O5/c1-5-52-44(50)40(46-39-19-13-12-18-37(39)43(49)34-16-10-7-11-17-34)30-32-20-23-36(24-21-32)53-29-28-48-27-26-45(2,3)38-31-35(22-25-41(38)48)42(47-51-4)33-14-8-6-9-15-33/h6-25,31,40,46H,5,26-30H2,1-4H3.

What are the key properties of ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate?

ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 709.89 g/mol, XLogP of 8.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-benzoylanilino)-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 73005945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).