4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid

C31H24F3NO4 — CID 156878621

IUPAC4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
SMILESCOCC(F)(F)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H24F3NO4/c1-38-19-31(33,34)29-27(21-10-12-22(13-11-21)30(36)37)28-25(35(29)24-16-14-23(32)15-17-24)8-5-9-26(28)39-18-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H,36,37)
InChIKeyWTIGJEKXWJVZLW-UHFFFAOYSA-N
MW531.53 g/mol
LogP7.45
Rot. Bonds9

About 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid

4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid (PubChem CID 156878621) has the molecular formula C31H24F3NO4 and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
PubChem CID156878621
Molecular FormulaC31H24F3NO4
Molecular Weight531.53 g/mol
Exact Mass531.17
IUPAC Name4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
SMILESCOCC(F)(F)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H24F3NO4/c1-38-19-31(33,34)29-27(21-10-12-22(13-11-21)30(36)37)28-25(35(29)24-16-14-23(32)15-17-24)8-5-9-26(28)39-18-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H,36,37)
InChIKeyWTIGJEKXWJVZLW-UHFFFAOYSA-N
XLogP7.45
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
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
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid
CID 166559026
6-fluoro-1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-3-methyl-4-phenylmethoxyindole
CID 156879217
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439
4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232973
4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285013

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid (CID 156878621) is 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid is COCC(F)(F)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
The InChIKey is WTIGJEKXWJVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO4/c1-38-19-31(33,34)29-27(21-10-12-22(13-11-21)30(36)37)28-25(35(29)24-16-14-23(32)15-17-24)8-5-9-26(28)39-18-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H,36,37).
What are the key properties of 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid has a molecular weight of 531.53 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156878621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).