2-perylen-2-ylpropanoic acid

C23H16O2 — CID 175106469

IUPAC2-perylen-2-ylpropanoic acid
SMILESCC(C(=O)O)c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C23H16O2/c1-13(23(24)25)16-11-15-7-4-9-18-17-8-2-5-14-6-3-10-19(21(14)17)20(12-16)22(15)18/h2-13H,1H3,(H,24,25)
InChIKeyVIPXMPCQODSBMV-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.93
Rot. Bonds2

About 2-perylen-2-ylpropanoic acid

2-perylen-2-ylpropanoic acid (PubChem CID 175106469) has the molecular formula C23H16O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-perylen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-perylen-2-ylpropanoic acid
PubChem CID175106469
Molecular FormulaC23H16O2
Molecular Weight324.38 g/mol
Exact Mass324.12
IUPAC Name2-perylen-2-ylpropanoic acid
SMILESCC(C(=O)O)c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C23H16O2/c1-13(23(24)25)16-11-15-7-4-9-18-17-8-2-5-14-6-3-10-19(21(14)17)20(12-16)22(15)18/h2-13H,1H3,(H,24,25)
InChIKeyVIPXMPCQODSBMV-UHFFFAOYSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-perylen-2-ylpropanoic acid?
The IUPAC name of 2-perylen-2-ylpropanoic acid (CID 175106469) is 2-perylen-2-ylpropanoic acid.
What is the SMILES notation for 2-perylen-2-ylpropanoic acid?
The canonical SMILES for 2-perylen-2-ylpropanoic acid is CC(C(=O)O)c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of 2-perylen-2-ylpropanoic acid?
The InChIKey is VIPXMPCQODSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O2/c1-13(23(24)25)16-11-15-7-4-9-18-17-8-2-5-14-6-3-10-19(21(14)17)20(12-16)22(15)18/h2-13H,1H3,(H,24,25).
What are the key properties of 2-perylen-2-ylpropanoic acid?
2-perylen-2-ylpropanoic acid has a molecular weight of 324.38 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-perylen-2-ylpropanoic acid is sourced from PubChem (CID 175106469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).