4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid

C25H19F2NO4 — CID 139340191

IUPAC4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2cccc(OCc3ccccc3)c12)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2NO4/c26-16-9-10-17(20(27)11-16)22(29)12-18(25(30)31)19-13-28-21-7-4-8-23(24(19)21)32-14-15-5-2-1-3-6-15/h1-11,13,18,28H,12,14H2,(H,30,31)
InChIKeyZRKBQUXYBLGHHH-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.47
Rot. Bonds8

About 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid

4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid (PubChem CID 139340191) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid
PubChem CID139340191
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2cccc(OCc3ccccc3)c12)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2NO4/c26-16-9-10-17(20(27)11-16)22(29)12-18(25(30)31)19-13-28-21-7-4-8-23(24(19)21)32-14-15-5-2-1-3-6-15/h1-11,13,18,28H,12,14H2,(H,30,31)
InChIKeyZRKBQUXYBLGHHH-UHFFFAOYSA-N
XLogP5.47
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid (CID 139340191) is 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid is O=C(CC(C(=O)O)c1c[nH]c2cccc(OCc3ccccc3)c12)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid?
The InChIKey is ZRKBQUXYBLGHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c26-16-9-10-17(20(27)11-16)22(29)12-18(25(30)31)19-13-28-21-7-4-8-23(24(19)21)32-14-15-5-2-1-3-6-15/h1-11,13,18,28H,12,14H2,(H,30,31).
What are the key properties of 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid?
4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid has a molecular weight of 435.43 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-4-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 139340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).