3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid

C29H30FNO4 — CID 123592403

IUPAC3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2COc1ccccc1CCC(=O)O
InChIInChI=1S/C29H30FNO4/c1-19-17-29(2,3)31(18-35-26-8-6-5-7-20(26)10-14-28(32)33)25-13-9-21(15-24(19)25)23-12-11-22(30)16-27(23)34-4/h5-9,11-13,15-17H,10,14,18H2,1-4H3,(H,32,33)
InChIKeyLWCGTRLQVFYUAV-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.56
Rot. Bonds8

About 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid

3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid (PubChem CID 123592403) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid
PubChem CID123592403
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2COc1ccccc1CCC(=O)O
InChIInChI=1S/C29H30FNO4/c1-19-17-29(2,3)31(18-35-26-8-6-5-7-20(26)10-14-28(32)33)25-13-9-21(15-24(19)25)23-12-11-22(30)16-27(23)34-4/h5-9,11-13,15-17H,10,14,18H2,1-4H3,(H,32,33)
InChIKeyLWCGTRLQVFYUAV-UHFFFAOYSA-N
XLogP6.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
CID 19375837
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
CID 3938631
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-[2-(2-fluoropropoxy)phenyl]propanoic acid
CID 84614665
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-propylphenoxy)methyl]-1H-quinoline
CID 58026975
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
2-[4-fluoro-2-(2-methoxyphenyl)phenyl]acetic acid
CID 162623487
5-(4-fluoro-2-methoxyphenyl)-2-methoxybenzaldehyde
CID 74891133

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid (CID 123592403) is 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid is COc1cc(F)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2COc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid?
The InChIKey is LWCGTRLQVFYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-19-17-29(2,3)31(18-35-26-8-6-5-7-20(26)10-14-28(32)33)25-13-9-21(15-24(19)25)23-12-11-22(30)16-27(23)34-4/h5-9,11-13,15-17H,10,14,18H2,1-4H3,(H,32,33).
What are the key properties of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid?
3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid has a molecular weight of 475.56 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethylquinolin-1-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 123592403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).