4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid

C20H20F3NO3 — CID 121447362

IUPAC4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid
SMILESCC1(C)Cc2cc(F)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2N1
InChIInChI=1S/C20H20F3NO3/c1-20(2)10-12-6-13(21)9-14(18(12)24-20)11-7-15(22)19(16(23)8-11)27-5-3-4-17(25)26/h6-9,24H,3-5,10H2,1-2H3,(H,25,26)
InChIKeyDSDPYBUNRNPENH-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.76
Rot. Bonds6

About 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid

4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid (PubChem CID 121447362) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid
PubChem CID121447362
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid
SMILESCC1(C)Cc2cc(F)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2N1
InChIInChI=1S/C20H20F3NO3/c1-20(2)10-12-6-13(21)9-14(18(12)24-20)11-7-15(22)19(16(23)8-11)27-5-3-4-17(25)26/h6-9,24H,3-5,10H2,1-2H3,(H,25,26)
InChIKeyDSDPYBUNRNPENH-UHFFFAOYSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2,6-Difluoro-4-[2-(propan-2-ylamino)phenyl]phenoxy]butanoic acid
CID 87055315
4-[2,6-Difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid
CID 121447361
4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
CID 121447459
4-[4-[2-Methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid
CID 57177292
3-[4-[(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 58566379
3-(4-((5-Fluoro-2,2-dimethylindolin-7-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 58566390
3-(4-((5-Fluoro-1,2,2-trimethylindolin-7-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 58566577
3-[4-[[1-[(2,6-Difluorophenyl)methyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
CID 59368558
3-[2-Fluoro-4-[[1-(2-phenylethyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 59368568
Ethyl 3-[2-fluoro-4-[(1-propyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoate
CID 59368680
3-[2-Fluoro-4-[(1-propyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid
CID 59368758
3-[2-Fluoro-4-[(1-hexanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanoic acid
CID 59368921

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid (CID 121447362) is 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid is CC1(C)Cc2cc(F)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2N1.
What is the InChIKey of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid?
The InChIKey is DSDPYBUNRNPENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-20(2)10-12-6-13(21)9-14(18(12)24-20)11-7-15(22)19(16(23)8-11)27-5-3-4-17(25)26/h6-9,24H,3-5,10H2,1-2H3,(H,25,26).
What are the key properties of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid has a molecular weight of 379.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-7-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).