3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid

C27H28ClFN2O3 — CID 59368969

About 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59368969) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
• PubChem CID: 59368969
• Molecular Formula: C27H28ClFN2O3
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C27H28ClFN2O3/c28-21-8-11-23(12-9-21)34-16-15-31-14-2-4-24-20(3-1-5-26(24)31)18-30-22-10-6-19(25(29)17-22)7-13-27(32)33/h1,3,5-6,8-12,17,30H,2,4,7,13-16,18H2,(H,32,33)
• InChIKey: MRNZFNFDLQRCKX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid?

The IUPAC name of 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59368969) is 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccc(Cl)cc2)cc1F.

What is the InChIKey of 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid?

The InChIKey is MRNZFNFDLQRCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c28-21-8-11-23(12-9-21)34-16-15-31-14-2-4-24-20(3-1-5-26(24)31)18-30-22-10-6-19(25(29)17-22)7-13-27(32)33/h1,3,5-6,8-12,17,30H,2,4,7,13-16,18H2,(H,32,33).

What are the key properties of 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid?

3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 482.98 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).