4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid

C34H32FNO4 — CID 175398700

IUPAC4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
SMILESCC(C)(CCO)c1c(Cc2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C34H32FNO4/c1-34(2,19-20-37)32-28(21-23-11-13-25(14-12-23)33(38)39)31-29(36(32)27-17-15-26(35)16-18-27)9-6-10-30(31)40-22-24-7-4-3-5-8-24/h3-18,37H,19-22H2,1-2H3,(H,38,39)
InChIKeyNWHOCVKEVJDHEE-UHFFFAOYSA-N
MW537.63 g/mol
LogP7.30
Rot. Bonds10

About 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid

4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid (PubChem CID 175398700) has the molecular formula C34H32FNO4 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
PubChem CID175398700
Molecular FormulaC34H32FNO4
Molecular Weight537.63 g/mol
Exact Mass537.23
IUPAC Name4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
SMILESCC(C)(CCO)c1c(Cc2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C34H32FNO4/c1-34(2,19-20-37)32-28(21-23-11-13-25(14-12-23)33(38)39)31-29(36(32)27-17-15-26(35)16-18-27)9-6-10-30(31)40-22-24-7-4-3-5-8-24/h3-18,37H,19-22H2,1-2H3,(H,38,39)
InChIKeyNWHOCVKEVJDHEE-UHFFFAOYSA-N
XLogP7.30
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
4-[[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]methyl]benzoic acid
CID 175398548
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398527
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid (CID 175398700) is 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid is CC(C)(CCO)c1c(Cc2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
The InChIKey is NWHOCVKEVJDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FNO4/c1-34(2,19-20-37)32-28(21-23-11-13-25(14-12-23)33(38)39)31-29(36(32)27-17-15-26(35)16-18-27)9-6-10-30(31)40-22-24-7-4-3-5-8-24/h3-18,37H,19-22H2,1-2H3,(H,38,39).
What are the key properties of 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid?
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid has a molecular weight of 537.63 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 175398700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).