6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid

C40H40FNO9 — CID 175334181

IUPAC6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCC(C(=O)O)(c1ccccc1)c1ccccc1.O=C(O)CCCC(=O)c1ccc(F)cc1.O=C(O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O2.C14H15NO4.C11H11FO3/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13;16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19;12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h2-11H,1H3,(H,16,17);3-4,6-7H,1-2,5,8-9H2,(H,16,17);4-7H,1-3H2,(H,14,15)
InChIKeyAFDVACCONDIHIU-UHFFFAOYSA-N
MW697.76 g/mol
LogP7.27
Rot. Bonds14

About 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid

6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid (PubChem CID 175334181) has the molecular formula C40H40FNO9 and a molecular weight of 697.76 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid
PubChem CID175334181
Molecular FormulaC40H40FNO9
Molecular Weight697.76 g/mol
Exact Mass697.27
IUPAC Name6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCC(C(=O)O)(c1ccccc1)c1ccccc1.O=C(O)CCCC(=O)c1ccc(F)cc1.O=C(O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O2.C14H15NO4.C11H11FO3/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13;16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19;12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h2-11H,1H3,(H,16,17);3-4,6-7H,1-2,5,8-9H2,(H,16,17);4-7H,1-3H2,(H,14,15)
InChIKeyAFDVACCONDIHIU-UHFFFAOYSA-N
XLogP7.27
TPSA166.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.76
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid (CID 175334181) is 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid is CC(C(=O)O)(c1ccccc1)c1ccccc1.O=C(O)CCCC(=O)c1ccc(F)cc1.O=C(O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is AFDVACCONDIHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C14H15NO4.C11H11FO3/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13;16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19;12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h2-11H,1H3,(H,16,17);3-4,6-7H,1-2,5,8-9H2,(H,16,17);4-7H,1-3H2,(H,14,15).
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid?
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 697.76 g/mol, XLogP of 7.27, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 175334181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).