2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid

C29H18F5NO3 — CID 156878987

IUPAC2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1F
InChIInChI=1S/C29H18F5NO3/c30-19-10-12-20(13-11-19)35-23-7-4-8-24(38-16-17-5-2-1-3-6-17)26(23)25(27(35)29(32,33)34)18-9-14-21(28(36)37)22(31)15-18/h1-15H,16H2,(H,36,37)
InChIKeyRVWYLIXULNTWHT-UHFFFAOYSA-N
MW523.46 g/mol
LogP7.87
Rot. Bonds6

About 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid

2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid (PubChem CID 156878987) has the molecular formula C29H18F5NO3 and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
PubChem CID156878987
Molecular FormulaC29H18F5NO3
Molecular Weight523.46 g/mol
Exact Mass523.12
IUPAC Name2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1F
InChIInChI=1S/C29H18F5NO3/c30-19-10-12-20(13-11-19)35-23-7-4-8-24(38-16-17-5-2-1-3-6-17)26(23)25(27(35)29(32,33)34)18-9-14-21(28(36)37)22(31)15-18/h1-15H,16H2,(H,36,37)
InChIKeyRVWYLIXULNTWHT-UHFFFAOYSA-N
XLogP7.87
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid (CID 156878987) is 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1F.
What is the InChIKey of 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid?
The InChIKey is RVWYLIXULNTWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F5NO3/c30-19-10-12-20(13-11-19)35-23-7-4-8-24(38-16-17-5-2-1-3-6-17)26(23)25(27(35)29(32,33)34)18-9-14-21(28(36)37)22(31)15-18/h1-15H,16H2,(H,36,37).
What are the key properties of 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid?
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid has a molecular weight of 523.46 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156878987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).