3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid

C29H30FNO4 — CID 58026860

IUPAC3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1ccccc1CCC(=O)O)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H30FNO4/c1-18-16-29(2,3)31-24-13-12-21(22-11-10-20(30)15-26(22)34-4)23(28(18)24)17-35-25-8-6-5-7-19(25)9-14-27(32)33/h5-8,10-13,15-16,31H,9,14,17H2,1-4H3,(H,32,33)
InChIKeyCHIWMRBRLSMCNE-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.70
Rot. Bonds8

About 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid

3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 58026860) 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-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid
PubChem CID58026860
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1ccccc1CCC(=O)O)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H30FNO4/c1-18-16-29(2,3)31-24-13-12-21(22-11-10-20(30)15-26(22)34-4)23(28(18)24)17-35-25-8-6-5-7-19(25)9-14-27(32)33/h5-8,10-13,15-16,31H,9,14,17H2,1-4H3,(H,32,33)
InChIKeyCHIWMRBRLSMCNE-UHFFFAOYSA-N
XLogP6.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid (CID 58026860) is 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid is COc1cc(F)ccc1-c1ccc2c(c1COc1ccccc1CCC(=O)O)C(C)=CC(C)(C)N2.
What is the InChIKey of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is CHIWMRBRLSMCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-18-16-29(2,3)31-24-13-12-21(22-11-10-20(30)15-26(22)34-4)23(28(18)24)17-35-25-8-6-5-7-19(25)9-14-27(32)33/h5-8,10-13,15-16,31H,9,14,17H2,1-4H3,(H,32,33).
What are the key properties of 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid?
3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 475.56 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 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-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58026860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).