3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid

C32H26FNO3 — CID 66913982

IUPAC3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(F)cccc34)c2)c1
InChIInChI=1S/C32H26FNO3/c33-29-14-6-13-28-31(26(20-34-32(28)29)17-22-7-2-1-3-8-22)25-11-4-10-24(18-25)21-37-27-12-5-9-23(19-27)15-16-30(35)36/h1-14,18-20H,15-17,21H2,(H,35,36)
InChIKeyJIYGNCQINISUIA-UHFFFAOYSA-N
MW491.56 g/mol
LogP7.23
Rot. Bonds9

About 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid

3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 66913982) has the molecular formula C32H26FNO3 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID66913982
Molecular FormulaC32H26FNO3
Molecular Weight491.56 g/mol
Exact Mass491.19
IUPAC Name3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(F)cccc34)c2)c1
InChIInChI=1S/C32H26FNO3/c33-29-14-6-13-28-31(26(20-34-32(28)29)17-22-7-2-1-3-8-22)25-11-4-10-24(18-25)21-37-27-12-5-9-23(19-27)15-16-30(35)36/h1-14,18-20H,15-17,21H2,(H,35,36)
InChIKeyJIYGNCQINISUIA-UHFFFAOYSA-N
XLogP7.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226692
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
CID 68814496
3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
CID 66914153
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate
CID 91163105
3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914187
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800
3-[3-[(2-chlorophenyl)methoxy]phenyl]propanoic acid
CID 83952241
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25226504

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid (CID 66913982) is 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1cccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(F)cccc34)c2)c1.
What is the InChIKey of 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is JIYGNCQINISUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FNO3/c33-29-14-6-13-28-31(26(20-34-32(28)29)17-22-7-2-1-3-8-22)25-11-4-10-24(18-25)21-37-27-12-5-9-23(19-27)15-16-30(35)36/h1-14,18-20H,15-17,21H2,(H,35,36).
What are the key properties of 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 491.56 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 66913982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).