3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid

C27H28FNO3 — CID 131974909

IUPAC3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4N3C)cc2)c1
InChIInChI=1S/C27H28FNO3/c1-17(27(30)31)14-18-4-5-21-10-13-25(29(2)26(21)15-18)20-8-6-19(7-9-20)23-16-22(32-3)11-12-24(23)28/h4-9,11-12,15-17,25H,10,13-14H2,1-3H3,(H,30,31)
InChIKeyCAWMCKNGEMCGFO-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.89
Rot. Bonds6

About 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid

3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid (PubChem CID 131974909) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid
PubChem CID131974909
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4N3C)cc2)c1
InChIInChI=1S/C27H28FNO3/c1-17(27(30)31)14-18-4-5-21-10-13-25(29(2)26(21)15-18)20-8-6-19(7-9-20)23-16-22(32-3)11-12-24(23)28/h4-9,11-12,15-17,25H,10,13-14H2,1-3H3,(H,30,31)
InChIKeyCAWMCKNGEMCGFO-UHFFFAOYSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid (CID 131974909) is 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4N3C)cc2)c1.
What is the InChIKey of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid?
The InChIKey is CAWMCKNGEMCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-17(27(30)31)14-18-4-5-21-10-13-25(29(2)26(21)15-18)20-8-6-19(7-9-20)23-16-22(32-3)11-12-24(23)28/h4-9,11-12,15-17,25H,10,13-14H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid?
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid has a molecular weight of 433.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 131974909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).