triphenylen-2-yl acetate;hydrochloride

C20H15ClO2 — CID 142787711

IUPACtriphenylen-2-yl acetate;hydrochloride
SMILESCC(=O)Oc1ccc2c3ccccc3c3ccccc3c2c1.Cl
InChIInChI=1S/C20H14O2.ClH/c1-13(21)22-14-10-11-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)20(19)12-14;/h2-12H,1H3;1H
InChIKeyXEJJBEDXFQAODL-UHFFFAOYSA-N
MW322.79 g/mol
LogP5.49
Rot. Bonds1

About triphenylen-2-yl acetate;hydrochloride

triphenylen-2-yl acetate;hydrochloride (PubChem CID 142787711) has the molecular formula C20H15ClO2 and a molecular weight of 322.79 g/mol. Its IUPAC name is triphenylen-2-yl acetate;hydrochloride.

Molecular Properties

Compound Nametriphenylen-2-yl acetate;hydrochloride
PubChem CID142787711
Molecular FormulaC20H15ClO2
Molecular Weight322.79 g/mol
Exact Mass322.08
IUPAC Nametriphenylen-2-yl acetate;hydrochloride
SMILESCC(=O)Oc1ccc2c3ccccc3c3ccccc3c2c1.Cl
InChIInChI=1S/C20H14O2.ClH/c1-13(21)22-14-10-11-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)20(19)12-14;/h2-12H,1H3;1H
InChIKeyXEJJBEDXFQAODL-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.79
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9-oxothioxanthen-3-yl) acetate
CID 147267913
triphenylen-2-yl furan-3-carboxylate;hydrochloride
CID 142787699
phenyl acetate;hydroiodide
CID 172788123
2-triphenylen-2-yloxytriphenylene
CID 142787718
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
(5-propan-2-ylnaphthalen-2-yl) acetate
CID 23110894
(9-ethylcarbazol-2-yl) acetate;N-ethylethanamine
CID 89346724
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261

Frequently Asked Questions

What is the IUPAC name of triphenylen-2-yl acetate;hydrochloride?
The IUPAC name of triphenylen-2-yl acetate;hydrochloride (CID 142787711) is triphenylen-2-yl acetate;hydrochloride.
What is the SMILES notation for triphenylen-2-yl acetate;hydrochloride?
The canonical SMILES for triphenylen-2-yl acetate;hydrochloride is CC(=O)Oc1ccc2c3ccccc3c3ccccc3c2c1.Cl.
What is the InChIKey of triphenylen-2-yl acetate;hydrochloride?
The InChIKey is XEJJBEDXFQAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2.ClH/c1-13(21)22-14-10-11-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)20(19)12-14;/h2-12H,1H3;1H.
What are the key properties of triphenylen-2-yl acetate;hydrochloride?
triphenylen-2-yl acetate;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylen-2-yl acetate;hydrochloride is sourced from PubChem (CID 142787711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).