2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C31H33F3O5 — CID 143977315

IUPAC2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cc(F)c4c(c3F)C(CC(=O)O)CC4)cc2C(OC)C(C)(C)C)c1
InChIInChI=1S/C31H33F3O5/c1-31(2,3)30(38-5)23-12-17(6-9-20(23)22-14-19(37-4)8-11-24(22)32)16-39-26-15-25(33)21-10-7-18(13-27(35)36)28(21)29(26)34/h6,8-9,11-12,14-15,18,30H,7,10,13,16H2,1-5H3,(H,35,36)
InChIKeyWAFHNERRYVSNCD-UHFFFAOYSA-N
MW542.59 g/mol
LogP7.60
Rot. Bonds9

About 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 143977315) has the molecular formula C31H33F3O5 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID143977315
Molecular FormulaC31H33F3O5
Molecular Weight542.59 g/mol
Exact Mass542.23
IUPAC Name2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cc(F)c4c(c3F)C(CC(=O)O)CC4)cc2C(OC)C(C)(C)C)c1
InChIInChI=1S/C31H33F3O5/c1-31(2,3)30(38-5)23-12-17(6-9-20(23)22-14-19(37-4)8-11-24(22)32)16-39-26-15-25(33)21-10-7-18(13-27(35)36)28(21)29(26)34/h6,8-9,11-12,14-15,18,30H,7,10,13,16H2,1-5H3,(H,35,36)
InChIKeyWAFHNERRYVSNCD-UHFFFAOYSA-N
XLogP7.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluoro-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 143977211
2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
CID 70970436
(3S)-5-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylpentanoic acid
CID 70834991
(1'R,4R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 67361032
2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 143977306
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 143788866
(1'S,3S)-5-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914926
methyl (1'R,4R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 67362109
(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58379999
(1'S,3S)-4,7-difluoro-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380106
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 143977315) is 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(F)c(-c2ccc(COc3cc(F)c4c(c3F)C(CC(=O)O)CC4)cc2C(OC)C(C)(C)C)c1.
What is the InChIKey of 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is WAFHNERRYVSNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O5/c1-31(2,3)30(38-5)23-12-17(6-9-20(23)22-14-19(37-4)8-11-24(22)32)16-39-26-15-25(33)21-10-7-18(13-27(35)36)28(21)29(26)34/h6,8-9,11-12,14-15,18,30H,7,10,13,16H2,1-5H3,(H,35,36).
What are the key properties of 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 542.59 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-difluoro-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 143977315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).