3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid

C33H32F4N2O6 — CID 20742261

IUPAC3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H32F4N2O6/c34-32(35)33(36,37)45-28-19-25(14-15-27(28)44-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h6-15,19,21,26H,1-5,16-18H2,(H,38,42)(H,39,43)(H,40,41)
InChIKeyABJMNPZBURYBNJ-UHFFFAOYSA-N
MW628.62 g/mol
LogP6.86
Rot. Bonds10

About 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742261) has the molecular formula C33H32F4N2O6 and a molecular weight of 628.62 g/mol. Its IUPAC name is 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742261
Molecular FormulaC33H32F4N2O6
Molecular Weight628.62 g/mol
Exact Mass628.22
IUPAC Name3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H32F4N2O6/c34-32(35)33(36,37)45-28-19-25(14-15-27(28)44-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h6-15,19,21,26H,1-5,16-18H2,(H,38,42)(H,39,43)(H,40,41)
InChIKeyABJMNPZBURYBNJ-UHFFFAOYSA-N
XLogP6.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid (CID 20742261) is 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is ABJMNPZBURYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N2O6/c34-32(35)33(36,37)45-28-19-25(14-15-27(28)44-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h6-15,19,21,26H,1-5,16-18H2,(H,38,42)(H,39,43)(H,40,41).
What are the key properties of 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 628.62 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).