3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid

C30H30F3NO4 — CID 24821341

IUPAC3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid
SMILESCC(C)(CC(=O)O)C(=O)COc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
InChIInChI=1S/C30H30F3NO4/c1-29(2,17-28(36)37)27(35)19-38-25-12-9-21(10-13-25)23-6-3-5-20(15-23)18-34-14-4-7-22-8-11-24(16-26(22)34)30(31,32)33/h3,5-6,8-13,15-16H,4,7,14,17-19H2,1-2H3,(H,36,37)
InChIKeyONZVOAVTJDWAJE-UHFFFAOYSA-N
MW525.57 g/mol
LogP6.77
Rot. Bonds9

About 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid

3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid (PubChem CID 24821341) has the molecular formula C30H30F3NO4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid
PubChem CID24821341
Molecular FormulaC30H30F3NO4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid
SMILESCC(C)(CC(=O)O)C(=O)COc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
InChIInChI=1S/C30H30F3NO4/c1-29(2,17-28(36)37)27(35)19-38-25-12-9-21(10-13-25)23-6-3-5-20(15-23)18-34-14-4-7-22-8-11-24(16-26(22)34)30(31,32)33/h3,5-6,8-13,15-16H,4,7,14,17-19H2,1-2H3,(H,36,37)
InChIKeyONZVOAVTJDWAJE-UHFFFAOYSA-N
XLogP6.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoyl]piperazin-2-yl]acetic acid
CID 69165453
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid
CID 90995084
5-[[4-[3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]-1,2,5-thiadiazolidin-3-one
CID 24821262
ethane;1-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 143643900
ethane;1-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 143643842
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
1-[(2-phenylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroindole
CID 90704946
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid?
The IUPAC name of 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid (CID 24821341) is 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid is CC(C)(CC(=O)O)C(=O)COc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1.
What is the InChIKey of 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid?
The InChIKey is ONZVOAVTJDWAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO4/c1-29(2,17-28(36)37)27(35)19-38-25-12-9-21(10-13-25)23-6-3-5-20(15-23)18-34-14-4-7-22-8-11-24(16-26(22)34)30(31,32)33/h3,5-6,8-13,15-16H,4,7,14,17-19H2,1-2H3,(H,36,37).
What are the key properties of 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid?
3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid has a molecular weight of 525.57 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-oxo-5-[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenoxy]pentanoic acid is sourced from PubChem (CID 24821341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).