(6-oxo-7-phenylphenalen-1-yl) acetate

C21H14O3 — CID 623404

IUPAC(6-oxo-7-phenylphenalen-1-yl) acetate
SMILESCC(=O)Oc1ccc2c3c(c(-c4ccccc4)ccc13)C(=O)C=C2
InChIInChI=1S/C21H14O3/c1-13(22)24-19-12-8-15-7-11-18(23)21-16(9-10-17(19)20(15)21)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyMCZFKAFDCHASGG-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.64
Rot. Bonds2

About (6-oxo-7-phenylphenalen-1-yl) acetate

(6-oxo-7-phenylphenalen-1-yl) acetate (PubChem CID 623404) has the molecular formula C21H14O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (6-oxo-7-phenylphenalen-1-yl) acetate.

Molecular Properties

Compound Name(6-oxo-7-phenylphenalen-1-yl) acetate
PubChem CID623404
Molecular FormulaC21H14O3
Molecular Weight314.34 g/mol
Exact Mass314.09
IUPAC Name(6-oxo-7-phenylphenalen-1-yl) acetate
SMILESCC(=O)Oc1ccc2c3c(c(-c4ccccc4)ccc13)C(=O)C=C2
InChIInChI=1S/C21H14O3/c1-13(22)24-19-12-8-15-7-11-18(23)21-16(9-10-17(19)20(15)21)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyMCZFKAFDCHASGG-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-2-chloro-4-phenylphenyl) acetate
CID 139930381
(2,4-diphenylphenyl) acetate
CID 57057849
cyclopenta[a]azulen-3-one;ethane
CID 158513758
(2-chloro-3-phenylphenyl) acetate
CID 54501671
(4-hydroxy-2-methyl-5-phenylphenyl) acetate
CID 10728858
[6-(N-acetylanilino)-4-acetyloxynaphthalen-1-yl] acetate
CID 14278029
[2-(4-aminophenyl)phenyl] acetate
CID 68788383
(3-phenyl-2-propan-2-ylphenyl) acetate
CID 69300193
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
8-(chloromethyl)-6-methoxy-7-phenylphenalen-1-one
CID 170692091
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(3,11-dioxo-10,12-diphenyl-2-oxatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),9-pentaen-9-yl) acetate
CID 5245721

Frequently Asked Questions

What is the IUPAC name of (6-oxo-7-phenylphenalen-1-yl) acetate?
The IUPAC name of (6-oxo-7-phenylphenalen-1-yl) acetate (CID 623404) is (6-oxo-7-phenylphenalen-1-yl) acetate.
What is the SMILES notation for (6-oxo-7-phenylphenalen-1-yl) acetate?
The canonical SMILES for (6-oxo-7-phenylphenalen-1-yl) acetate is CC(=O)Oc1ccc2c3c(c(-c4ccccc4)ccc13)C(=O)C=C2.
What is the InChIKey of (6-oxo-7-phenylphenalen-1-yl) acetate?
The InChIKey is MCZFKAFDCHASGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3/c1-13(22)24-19-12-8-15-7-11-18(23)21-16(9-10-17(19)20(15)21)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of (6-oxo-7-phenylphenalen-1-yl) acetate?
(6-oxo-7-phenylphenalen-1-yl) acetate has a molecular weight of 314.34 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-7-phenylphenalen-1-yl) acetate is sourced from PubChem (CID 623404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).