4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid

C23H19F2NO4 — CID 52920221

IUPAC4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C23H19F2NO4/c24-17-6-9-20(21(25)13-17)16-4-7-19(8-5-16)30-14-15-2-1-3-18(12-15)26-22(27)10-11-23(28)29/h1-9,12-13H,10-11,14H2,(H,26,27)(H,28,29)
InChIKeyOYBIXXGONGTVDC-UHFFFAOYSA-N
MW411.40 g/mol
LogP5.01
Rot. Bonds8

About 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid

4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid (PubChem CID 52920221) has the molecular formula C23H19F2NO4 and a molecular weight of 411.40 g/mol. Its IUPAC name is 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid
PubChem CID52920221
Molecular FormulaC23H19F2NO4
Molecular Weight411.40 g/mol
Exact Mass411.13
IUPAC Name4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C23H19F2NO4/c24-17-6-9-20(21(25)13-17)16-4-7-19(8-5-16)30-14-15-2-1-3-18(12-15)26-22(27)10-11-23(28)29/h1-9,12-13H,10-11,14H2,(H,26,27)(H,28,29)
InChIKeyOYBIXXGONGTVDC-UHFFFAOYSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid (CID 52920221) is 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(COc2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid?
The InChIKey is OYBIXXGONGTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO4/c24-17-6-9-20(21(25)13-17)16-4-7-19(8-5-16)30-14-15-2-1-3-18(12-15)26-22(27)10-11-23(28)29/h1-9,12-13H,10-11,14H2,(H,26,27)(H,28,29).
What are the key properties of 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid?
4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid has a molecular weight of 411.40 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 52920221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).