triphenylen-1-yl acetate

C20H14O2 — CID 87276472

IUPACtriphenylen-1-yl acetate
SMILESCC(=O)Oc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C20H14O2/c1-13(21)22-19-12-6-11-18-16-8-3-2-7-14(16)15-9-4-5-10-17(15)20(18)19/h2-12H,1H3
InChIKeyQDRXFWQVEVWSMT-UHFFFAOYSA-N
MW286.33 g/mol
LogP5.07
Rot. Bonds1

About triphenylen-1-yl acetate

triphenylen-1-yl acetate (PubChem CID 87276472) has the molecular formula C20H14O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is triphenylen-1-yl acetate.

Molecular Properties

Compound Nametriphenylen-1-yl acetate
PubChem CID87276472
Molecular FormulaC20H14O2
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Nametriphenylen-1-yl acetate
SMILESCC(=O)Oc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C20H14O2/c1-13(21)22-19-12-6-11-18-16-8-3-2-7-14(16)15-9-4-5-10-17(15)20(18)19/h2-12H,1H3
InChIKeyQDRXFWQVEVWSMT-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.33
LogP ≤ 55.07
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

dibenzofuran-1-yl acetate
CID 14227245
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
CID 15933448
(9-ethenylanthracen-1-yl) acetate
CID 87197961
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
2,6-diacetyloxybenzoic acid
CID 10007406
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
acetyl acetate;(2-fluorophenyl) acetate
CID 158232558
[9-(benzenesulfonyl)carbazol-4-yl] acetate
CID 11257063
[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973

Frequently Asked Questions

What is the IUPAC name of triphenylen-1-yl acetate?
The IUPAC name of triphenylen-1-yl acetate (CID 87276472) is triphenylen-1-yl acetate.
What is the SMILES notation for triphenylen-1-yl acetate?
The canonical SMILES for triphenylen-1-yl acetate is CC(=O)Oc1cccc2c3ccccc3c3ccccc3c12.
What is the InChIKey of triphenylen-1-yl acetate?
The InChIKey is QDRXFWQVEVWSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2/c1-13(21)22-19-12-6-11-18-16-8-3-2-7-14(16)15-9-4-5-10-17(15)20(18)19/h2-12H,1H3.
What are the key properties of triphenylen-1-yl acetate?
triphenylen-1-yl acetate has a molecular weight of 286.33 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylen-1-yl acetate is sourced from PubChem (CID 87276472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).