4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid

C26H21F2NO5 — CID 52939743

IUPAC4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c2ccn3C(=O)CCC(=O)O)cc1
InChIInChI=1S/C26H21F2NO5/c1-33-24-14-22(28)21(27)13-20(24)16-5-7-18(8-6-16)34-15-17-3-2-4-23-19(17)11-12-29(23)25(30)9-10-26(31)32/h2-8,11-14H,9-10,15H2,1H3,(H,31,32)
InChIKeyDLFXMUZDBFLASD-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.68
Rot. Bonds8

About 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid

4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid (PubChem CID 52939743) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid
PubChem CID52939743
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c2ccn3C(=O)CCC(=O)O)cc1
InChIInChI=1S/C26H21F2NO5/c1-33-24-14-22(28)21(27)13-20(24)16-5-7-18(8-6-16)34-15-17-3-2-4-23-19(17)11-12-29(23)25(30)9-10-26(31)32/h2-8,11-14H,9-10,15H2,1H3,(H,31,32)
InChIKeyDLFXMUZDBFLASD-UHFFFAOYSA-N
XLogP5.68
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid (CID 52939743) is 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c2ccn3C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid?
The InChIKey is DLFXMUZDBFLASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-33-24-14-22(28)21(27)13-20(24)16-5-7-18(8-6-16)34-15-17-3-2-4-23-19(17)11-12-29(23)25(30)9-10-26(31)32/h2-8,11-14H,9-10,15H2,1H3,(H,31,32).
What are the key properties of 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid?
4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid has a molecular weight of 465.45 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]indol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 52939743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).