ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate

C69H87F3N4O9 — CID 157366278

About ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate

ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate (PubChem CID 157366278) has the molecular formula C69H87F3N4O9 and a molecular weight of 1173.47 g/mol. Its IUPAC name is ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate.

Molecular Properties

• Compound Name: ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate
• PubChem CID: 157366278
• Molecular Formula: C69H87F3N4O9
• Molecular Weight: 1173.47 g/mol
• Exact Mass: 1172.64
• IUPAC Name: ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate
• SMILES: C.C.C.CC.CC.CC.CC.COC(=O)c1cc(C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(N)c2cc(Cc3ccc(F)cc3)cnc2c1OC
• InChI: InChI=1S/C20H18FNO3.C19H17FN2O3.C19H16FNO3.4C2H6.3CH4/c1-12-8-17(20(23)25-3)19(24-2)18-16(12)10-14(11-22-18)9-13-4-6-15(21)7-5-13;1-24-18-15(19(23)25-2)9-16(21)14-8-12(10-22-17(14)18)7-11-3-5-13(20)6-4-11;1-11-7-16(19(23)24-2)18(22)17-15(11)9-13(10-21-17)8-12-3-5-14(20)6-4-12;4*1-2;;;/h4-8,10-11H,9H2,1-3H3;3-6,8-10H,7,21H2,1-2H3;3-7,9-10,22H,8H2,1-2H3;4*1-2H3;3*1H4
• InChIKey: BJFJEAKKHSTKGQ-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 182.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.47
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate?

The IUPAC name of ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate (CID 157366278) is ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate.

What is the SMILES notation for ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate?

The canonical SMILES for ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate is C.C.C.CC.CC.CC.CC.COC(=O)c1cc(C)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C)c2cc(Cc3ccc(F)cc3)cnc2c1OC.COC(=O)c1cc(N)c2cc(Cc3ccc(F)cc3)cnc2c1OC.

What is the InChIKey of ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate?

The InChIKey is BJFJEAKKHSTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3.C19H17FN2O3.C19H16FNO3.4C2H6.3CH4/c1-12-8-17(20(23)25-3)19(24-2)18-16(12)10-14(11-22-18)9-13-4-6-15(21)7-5-13;1-24-18-15(19(23)25-2)9-16(21)14-8-12(10-22-17(14)18)7-11-3-5-13(20)6-4-11;1-11-7-16(19(23)24-2)18(22)17-15(11)9-13(10-21-17)8-12-3-5-14(20)6-4-12;4*1-2;;;/h4-8,10-11H,9H2,1-3H3;3-6,8-10H,7,21H2,1-2H3;3-7,9-10,22H,8H2,1-2H3;4*1-2H3;3*1H4.

What are the key properties of ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate?

ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate has a molecular weight of 1173.47 g/mol, XLogP of 17.19, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;methyl 5-amino-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-methylquinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-methoxy-5-methylquinoline-7-carboxylate is sourced from PubChem (CID 157366278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).