4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid

C21H21F2NO3 — CID 121447169

IUPAC4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid
SMILESCC(C)n1ccc2ccc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)cc21
InChIInChI=1S/C21H21F2NO3/c1-13(2)24-8-7-14-5-6-15(12-19(14)24)16-10-17(22)21(18(23)11-16)27-9-3-4-20(25)26/h5-8,10-13H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyNGXRQZMBHQOPAM-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.41
Rot. Bonds7

About 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid

4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid (PubChem CID 121447169) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid
PubChem CID121447169
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid
SMILESCC(C)n1ccc2ccc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)cc21
InChIInChI=1S/C21H21F2NO3/c1-13(2)24-8-7-14-5-6-15(12-19(14)24)16-10-17(22)21(18(23)11-16)27-9-3-4-20(25)26/h5-8,10-13H,3-4,9H2,1-2H3,(H,25,26)
InChIKeyNGXRQZMBHQOPAM-UHFFFAOYSA-N
XLogP5.41
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid (CID 121447169) is 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid is CC(C)n1ccc2ccc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)cc21.
What is the InChIKey of 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid?
The InChIKey is NGXRQZMBHQOPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-13(2)24-8-7-14-5-6-15(12-19(14)24)16-10-17(22)21(18(23)11-16)27-9-3-4-20(25)26/h5-8,10-13H,3-4,9H2,1-2H3,(H,25,26).
What are the key properties of 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid has a molecular weight of 373.40 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(1-propan-2-ylindol-6-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).