4-oxo-4-perylen-1-ylbutanoic acid

C24H16O3 — CID 86645554

IUPAC4-oxo-4-perylen-1-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C24H16O3/c25-20(12-13-21(26)27)18-11-10-15-6-2-8-17-16-7-1-4-14-5-3-9-19(22(14)16)24(18)23(15)17/h1-11H,12-13H2,(H,26,27)
InChIKeyRSKDTOJIBRRVNI-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.78
Rot. Bonds4

About 4-oxo-4-perylen-1-ylbutanoic acid

4-oxo-4-perylen-1-ylbutanoic acid (PubChem CID 86645554) has the molecular formula C24H16O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-oxo-4-perylen-1-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-perylen-1-ylbutanoic acid
PubChem CID86645554
Molecular FormulaC24H16O3
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Name4-oxo-4-perylen-1-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C24H16O3/c25-20(12-13-21(26)27)18-11-10-15-6-2-8-17-16-7-1-4-14-5-3-9-19(22(14)16)24(18)23(15)17/h1-11H,12-13H2,(H,26,27)
InChIKeyRSKDTOJIBRRVNI-UHFFFAOYSA-N
XLogP5.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-perylen-1-ylacetic acid
CID 161167078
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
butanedioic acid;coronene
CID 174646372
acetic acid;perylene
CID 175230474
carbamic acid;perylene
CID 22363514
methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid
CID 118584455
2-methylidene-5-perylen-1-ylpentanoic acid
CID 21072195
4-pyren-1-ylbutanoic acid
CID 158173508
13-perylen-3-yltridecanoic acid
CID 71347967
4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid
CID 137411551
2-perylen-1-ylacetaldehyde
CID 152750070

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-perylen-1-ylbutanoic acid?
The IUPAC name of 4-oxo-4-perylen-1-ylbutanoic acid (CID 86645554) is 4-oxo-4-perylen-1-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-perylen-1-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-perylen-1-ylbutanoic acid is O=C(O)CCC(=O)c1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of 4-oxo-4-perylen-1-ylbutanoic acid?
The InChIKey is RSKDTOJIBRRVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3/c25-20(12-13-21(26)27)18-11-10-15-6-2-8-17-16-7-1-4-14-5-3-9-19(22(14)16)24(18)23(15)17/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-oxo-4-perylen-1-ylbutanoic acid?
4-oxo-4-perylen-1-ylbutanoic acid has a molecular weight of 352.39 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-perylen-1-ylbutanoic acid is sourced from PubChem (CID 86645554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).