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

C32H24F3NO5 — CID 156878382

IUPAC4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
SMILESCCOC(=O)C(F)(F)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H24F3NO5/c1-2-40-31(39)32(34,35)29-27(21-11-13-22(14-12-21)30(37)38)28-25(36(29)24-17-15-23(33)16-18-24)9-6-10-26(28)41-19-20-7-4-3-5-8-20/h3-18H,2,19H2,1H3,(H,37,38)
InChIKeyWXEVMIANMQQZLR-UHFFFAOYSA-N
MW559.54 g/mol
LogP7.37
Rot. Bonds9

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

4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid (PubChem CID 156878382) has the molecular formula C32H24F3NO5 and a molecular weight of 559.54 g/mol. Its IUPAC name is 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
PubChem CID156878382
Molecular FormulaC32H24F3NO5
Molecular Weight559.54 g/mol
Exact Mass559.16
IUPAC Name4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
SMILESCCOC(=O)C(F)(F)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H24F3NO5/c1-2-40-31(39)32(34,35)29-27(21-11-13-22(14-12-21)30(37)38)28-25(36(29)24-17-15-23(33)16-18-24)9-6-10-26(28)41-19-20-7-4-3-5-8-20/h3-18H,2,19H2,1H3,(H,37,38)
InChIKeyWXEVMIANMQQZLR-UHFFFAOYSA-N
XLogP7.37
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
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-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
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-hydroxyindol-3-yl]benzoic acid
CID 156879203
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
ethyl 2-amino-2-(2-phenylmethoxyphenyl)propanoate
CID 5027980
ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-phenylmethoxypropanoate
CID 10925783
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid (CID 156878382) is 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid is CCOC(=O)C(F)(F)c1c(-c2ccc(C(=O)O)cc2)c2c(OCc3ccccc3)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
The InChIKey is WXEVMIANMQQZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO5/c1-2-40-31(39)32(34,35)29-27(21-11-13-22(14-12-21)30(37)38)28-25(36(29)24-17-15-23(33)16-18-24)9-6-10-26(28)41-19-20-7-4-3-5-8-20/h3-18H,2,19H2,1H3,(H,37,38).
What are the key properties of 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid?
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid has a molecular weight of 559.54 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156878382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).