4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid

C26H29NO6 — CID 58693688

IUPAC4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
SMILESCC1(C)OC(=O)c2cc(N(Cc3ccc(C(=O)O)cc3)C(=O)CCC3CCCC3)ccc2O1
InChIInChI=1S/C26H29NO6/c1-26(2)32-22-13-12-20(15-21(22)25(31)33-26)27(23(28)14-9-17-5-3-4-6-17)16-18-7-10-19(11-8-18)24(29)30/h7-8,10-13,15,17H,3-6,9,14,16H2,1-2H3,(H,29,30)
InChIKeyPTPUEPIUJNBKGM-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.17
Rot. Bonds7

About 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid

4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid (PubChem CID 58693688) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
PubChem CID58693688
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
SMILESCC1(C)OC(=O)c2cc(N(Cc3ccc(C(=O)O)cc3)C(=O)CCC3CCCC3)ccc2O1
InChIInChI=1S/C26H29NO6/c1-26(2)32-22-13-12-20(15-21(22)25(31)33-26)27(23(28)14-9-17-5-3-4-6-17)16-18-7-10-19(11-8-18)24(29)30/h7-8,10-13,15,17H,3-6,9,14,16H2,1-2H3,(H,29,30)
InChIKeyPTPUEPIUJNBKGM-UHFFFAOYSA-N
XLogP5.17
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid (CID 58693688) is 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid is CC1(C)OC(=O)c2cc(N(Cc3ccc(C(=O)O)cc3)C(=O)CCC3CCCC3)ccc2O1.
What is the InChIKey of 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid?
The InChIKey is PTPUEPIUJNBKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-26(2)32-22-13-12-20(15-21(22)25(31)33-26)27(23(28)14-9-17-5-3-4-6-17)16-18-7-10-19(11-8-18)24(29)30/h7-8,10-13,15,17H,3-6,9,14,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid?
4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 58693688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).