3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid

C28H31NO4 — CID 59368692

About 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid

3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 59368692) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 59368692
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1cc(OCc2cccc3c2CCCN3CCOc2ccccc2)ccc1CCC(=O)O
• InChI: InChI=1S/C28H31NO4/c1-21-19-25(14-12-22(21)13-15-28(30)31)33-20-23-7-5-11-27-26(23)10-6-16-29(27)17-18-32-24-8-3-2-4-9-24/h2-5,7-9,11-12,14,19H,6,10,13,15-18,20H2,1H3,(H,30,31)
• InChIKey: BYPOWSXEFWOOLK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid (CID 59368692) is 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2cccc3c2CCCN3CCOc2ccccc2)ccc1CCC(=O)O.

What is the InChIKey of 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid?

The InChIKey is BYPOWSXEFWOOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-21-19-25(14-12-22(21)13-15-28(30)31)33-20-23-7-5-11-27-26(23)10-6-16-29(27)17-18-32-24-8-3-2-4-9-24/h2-5,7-9,11-12,14,19H,6,10,13,15-18,20H2,1H3,(H,30,31).

What are the key properties of 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid?

3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 445.56 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59368692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).