ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate

C28H34F4N2O4 — CID 59368627

About ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate (PubChem CID 59368627) has the molecular formula C28H34F4N2O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
• PubChem CID: 59368627
• Molecular Formula: C28H34F4N2O4
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.25
• IUPAC Name: ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(N(Cc2ccc3c(c2C)N(CCCCO)CCC3)C(=O)C(F)(F)F)cc1F
• InChI: InChI=1S/C28H34F4N2O4/c1-3-38-25(36)13-11-20-10-12-23(17-24(20)29)34(27(37)28(30,31)32)18-22-9-8-21-7-6-15-33(14-4-5-16-35)26(21)19(22)2/h8-10,12,17,35H,3-7,11,13-16,18H2,1-2H3
• InChIKey: FHPBMURDMAGCHQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?

The IUPAC name of ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate (CID 59368627) is ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(Cc2ccc3c(c2C)N(CCCCO)CCC3)C(=O)C(F)(F)F)cc1F.

What is the InChIKey of ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?

The InChIKey is FHPBMURDMAGCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N2O4/c1-3-38-25(36)13-11-20-10-12-23(17-24(20)29)34(27(37)28(30,31)32)18-22-9-8-21-7-6-15-33(14-4-5-16-35)26(21)19(22)2/h8-10,12,17,35H,3-7,11,13-16,18H2,1-2H3.

What are the key properties of ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate?

ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate has a molecular weight of 538.58 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate is sourced from PubChem (CID 59368627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).