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

C20H20F3NO3 — CID 121447361

IUPAC4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid
SMILESCC1(C)Cc2c(ccc(F)c2-c2cc(F)c(OCCCC(=O)O)c(F)c2)N1
InChIInChI=1S/C20H20F3NO3/c1-20(2)10-12-16(24-20)6-5-13(21)18(12)11-8-14(22)19(15(23)9-11)27-7-3-4-17(25)26/h5-6,8-9,24H,3-4,7,10H2,1-2H3,(H,25,26)
InChIKeyANSFQNHEJKLRIX-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.76
Rot. Bonds6

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

4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid (PubChem CID 121447361) 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-4-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid
PubChem CID121447361
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid
SMILESCC1(C)Cc2c(ccc(F)c2-c2cc(F)c(OCCCC(=O)O)c(F)c2)N1
InChIInChI=1S/C20H20F3NO3/c1-20(2)10-12-16(24-20)6-5-13(21)18(12)11-8-14(22)19(15(23)9-11)27-7-3-4-17(25)26/h5-6,8-9,24H,3-4,7,10H2,1-2H3,(H,25,26)
InChIKeyANSFQNHEJKLRIX-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-7-yl)phenoxy]butanoic acid
CID 121447362
4-[2,6-difluoro-4-(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)phenoxy]butanoic acid
CID 121447459
N-[3-(2',4'-difluoro-biphenyl-4-yloxymethyl)-phenyl]-succinamic acid
CID 52920221
4-[4-[2-Methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid
CID 57177292
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
4-[2,6-Difluoro-4-[2-(propylamino)phenyl]phenoxy]butanoic acid
CID 87055313
4-[4-[2-(Cyclopropylmethylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
CID 87055314
4-[2,6-Difluoro-4-[3-(propan-2-ylamino)phenyl]phenoxy]butanoic acid
CID 87055316
4-[2,6-Difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid
CID 87055317
4-[4-[3-(Cyclobutylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
CID 87055318

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid (CID 121447361) is 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid is CC1(C)Cc2c(ccc(F)c2-c2cc(F)c(OCCCC(=O)O)c(F)c2)N1.
What is the InChIKey of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid?
The InChIKey is ANSFQNHEJKLRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-20(2)10-12-16(24-20)6-5-13(21)18(12)11-8-14(22)19(15(23)9-11)27-7-3-4-17(25)26/h5-6,8-9,24H,3-4,7,10H2,1-2H3,(H,25,26).
What are the key properties of 4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-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-4-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).