5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid

C27H25NO4 — CID 56676513

IUPAC5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
SMILESO=C(O)CCCCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C27H25NO4/c29-25(30)8-4-1-5-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)28-26(31)23-6-2-3-7-24(23)27(28)32/h2-3,6-7,9-12,15-18H,1,4-5,8,13-14H2,(H,29,30)
InChIKeyFOXRLCWJNCUJMS-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.07
Rot. Bonds9

About 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid

5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid (PubChem CID 56676513) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
PubChem CID56676513
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
SMILESO=C(O)CCCCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C27H25NO4/c29-25(30)8-4-1-5-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)28-26(31)23-6-2-3-7-24(23)27(28)32/h2-3,6-7,9-12,15-18H,1,4-5,8,13-14H2,(H,29,30)
InChIKeyFOXRLCWJNCUJMS-UHFFFAOYSA-N
XLogP5.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
15-phenylpentadecanoic acid
CID 2737151
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 86174212
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(2-phenylethyl)acetamide
CID 110343488
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
CID 66491140
7-(4-iodophenyl)heptanoic acid
CID 177483295
10-(4-methylphenyl)decanoic acid
CID 54262490
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
CID 67900422

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid (CID 56676513) is 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid is O=C(O)CCCCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid?
The InChIKey is FOXRLCWJNCUJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c29-25(30)8-4-1-5-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)28-26(31)23-6-2-3-7-24(23)27(28)32/h2-3,6-7,9-12,15-18H,1,4-5,8,13-14H2,(H,29,30).
What are the key properties of 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid?
5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid is sourced from PubChem (CID 56676513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).