4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid

C18H15F2NO3 — CID 121447347

IUPAC4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccc3cc[nH]c3c2)cc1F
InChIInChI=1S/C18H15F2NO3/c19-14-8-13(12-4-3-11-5-6-21-16(11)10-12)9-15(20)18(14)24-7-1-2-17(22)23/h3-6,8-10,21H,1-2,7H2,(H,22,23)
InChIKeyPJOHCLWFCOFZQF-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.36
Rot. Bonds6

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

4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid (PubChem CID 121447347) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid
PubChem CID121447347
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Name4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccc3cc[nH]c3c2)cc1F
InChIInChI=1S/C18H15F2NO3/c19-14-8-13(12-4-3-11-5-6-21-16(11)10-12)9-15(20)18(14)24-7-1-2-17(22)23/h3-6,8-10,21H,1-2,7H2,(H,22,23)
InChIKeyPJOHCLWFCOFZQF-UHFFFAOYSA-N
XLogP4.36
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-indol-6-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid (CID 121447347) is 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2ccc3cc[nH]c3c2)cc1F.
What is the InChIKey of 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid?
The InChIKey is PJOHCLWFCOFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO3/c19-14-8-13(12-4-3-11-5-6-21-16(11)10-12)9-15(20)18(14)24-7-1-2-17(22)23/h3-6,8-10,21H,1-2,7H2,(H,22,23).
What are the key properties of 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid has a molecular weight of 331.32 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(1H-indol-6-yl)phenoxy]butanoic acid is sourced from PubChem (CID 121447347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).