perylen-1-yl formate

C21H12O2 — CID 57302051

IUPACperylen-1-yl formate
SMILESO=COc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C21H12O2/c22-12-23-18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(19(13)15)21(18)20(14)16/h1-12H
InChIKeyMJWPGNINWLIUGG-UHFFFAOYSA-N
MW296.33 g/mol
LogP5.27
Rot. Bonds2

About perylen-1-yl formate

perylen-1-yl formate (PubChem CID 57302051) has the molecular formula C21H12O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is perylen-1-yl formate.

Molecular Properties

Compound Nameperylen-1-yl formate
PubChem CID57302051
Molecular FormulaC21H12O2
Molecular Weight296.33 g/mol
Exact Mass296.08
IUPAC Nameperylen-1-yl formate
SMILESO=COc1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C21H12O2/c22-12-23-18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(19(13)15)21(18)20(14)16/h1-12H
InChIKeyMJWPGNINWLIUGG-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of perylen-1-yl formate?
The IUPAC name of perylen-1-yl formate (CID 57302051) is perylen-1-yl formate.
What is the SMILES notation for perylen-1-yl formate?
The canonical SMILES for perylen-1-yl formate is O=COc1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of perylen-1-yl formate?
The InChIKey is MJWPGNINWLIUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2/c22-12-23-18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(19(13)15)21(18)20(14)16/h1-12H.
What are the key properties of perylen-1-yl formate?
perylen-1-yl formate has a molecular weight of 296.33 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for perylen-1-yl formate is sourced from PubChem (CID 57302051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).