2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid

C28H27F2NO6 — CID 59029208

IUPAC2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C28H27F2NO6/c1-28(2,3)37-25(34)16-31(27(35)26-22(29)8-5-9-23(26)30)20-6-4-7-21(15-20)36-17-19-12-10-18(11-13-19)14-24(32)33/h4-13,15H,14,16-17H2,1-3H3,(H,32,33)
InChIKeyJQZVYJHPSWZGKW-UHFFFAOYSA-N
MW511.52 g/mol
LogP5.16
Rot. Bonds9

About 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid

2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid (PubChem CID 59029208) has the molecular formula C28H27F2NO6 and a molecular weight of 511.52 g/mol. Its IUPAC name is 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid
PubChem CID59029208
Molecular FormulaC28H27F2NO6
Molecular Weight511.52 g/mol
Exact Mass511.18
IUPAC Name2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OCc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C28H27F2NO6/c1-28(2,3)37-25(34)16-31(27(35)26-22(29)8-5-9-23(26)30)20-6-4-7-21(15-20)36-17-19-12-10-18(11-13-19)14-24(32)33/h4-13,15H,14,16-17H2,1-3H3,(H,32,33)
InChIKeyJQZVYJHPSWZGKW-UHFFFAOYSA-N
XLogP5.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid (CID 59029208) is 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(OCc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is JQZVYJHPSWZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO6/c1-28(2,3)37-25(34)16-31(27(35)26-22(29)8-5-9-23(26)30)20-6-4-7-21(15-20)36-17-19-12-10-18(11-13-19)14-24(32)33/h4-13,15H,14,16-17H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid?
2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 511.52 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(2,6-difluorobenzoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 59029208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).