4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid

C24H26F3NO6 — CID 122187560

IUPAC4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26F3NO6/c1-23(2,3)34-22(32)19-13-16(24(25,26)27)6-5-15(19)14-33-18-9-7-17(8-10-18)28(4)20(29)11-12-21(30)31/h5-10,13H,11-12,14H2,1-4H3,(H,30,31)
InChIKeyDADPDBYTRYZWJQ-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.07
Rot. Bonds8

About 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid

4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid (PubChem CID 122187560) has the molecular formula C24H26F3NO6 and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
PubChem CID122187560
Molecular FormulaC24H26F3NO6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26F3NO6/c1-23(2,3)34-22(32)19-13-16(24(25,26)27)6-5-15(19)14-33-18-9-7-17(8-10-18)28(4)20(29)11-12-21(30)31/h5-10,13H,11-12,14H2,1-4H3,(H,30,31)
InChIKeyDADPDBYTRYZWJQ-UHFFFAOYSA-N
XLogP5.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid (CID 122187560) is 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid?
The InChIKey is DADPDBYTRYZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO6/c1-23(2,3)34-22(32)19-13-16(24(25,26)27)6-5-15(19)14-33-18-9-7-17(8-10-18)28(4)20(29)11-12-21(30)31/h5-10,13H,11-12,14H2,1-4H3,(H,30,31).
What are the key properties of 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid?
4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid has a molecular weight of 481.47 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 122187560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).