(1-phenylacenaphthylen-3-yl)methyl acetate

C21H16O2 — CID 22172396

IUPAC(1-phenylacenaphthylen-3-yl)methyl acetate
SMILESCC(=O)OCc1ccc2cccc3c2c1C=C3c1ccccc1
InChIInChI=1S/C21H16O2/c1-14(22)23-13-17-11-10-16-8-5-9-18-19(12-20(17)21(16)18)15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeySNXTXHQUHXKWKY-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.81
Rot. Bonds3

About (1-phenylacenaphthylen-3-yl)methyl acetate

(1-phenylacenaphthylen-3-yl)methyl acetate (PubChem CID 22172396) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1-phenylacenaphthylen-3-yl)methyl acetate.

Molecular Properties

Compound Name(1-phenylacenaphthylen-3-yl)methyl acetate
PubChem CID22172396
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name(1-phenylacenaphthylen-3-yl)methyl acetate
SMILESCC(=O)OCc1ccc2cccc3c2c1C=C3c1ccccc1
InChIInChI=1S/C21H16O2/c1-14(22)23-13-17-11-10-16-8-5-9-18-19(12-20(17)21(16)18)15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeySNXTXHQUHXKWKY-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-phenylacenaphthylen-3-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
(2-hydroxy-3-methyl-4-phenylphenyl)methyl acetate
CID 16751644
(2-bromo-6-methyl-3-pyridinyl)methyl acetate
CID 130132753
1-phenylacenaphthylene
CID 13119282
8-[2-(acetyloxymethyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 67060706
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
(2-sulfanylphenyl)methyl acetate
CID 118370744
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
(2-phenyl-1,3-benzothiazol-7-yl)methyl acetate
CID 15676491
(2-phenyl-1,3-benzothiazol-4-yl)methyl acetate
CID 15676484
benzyl acetate
CID 8785
(3-phenyl-2-pyridinyl)methyl acetate
CID 10633060

Frequently Asked Questions

What is the IUPAC name of (1-phenylacenaphthylen-3-yl)methyl acetate?
The IUPAC name of (1-phenylacenaphthylen-3-yl)methyl acetate (CID 22172396) is (1-phenylacenaphthylen-3-yl)methyl acetate.
What is the SMILES notation for (1-phenylacenaphthylen-3-yl)methyl acetate?
The canonical SMILES for (1-phenylacenaphthylen-3-yl)methyl acetate is CC(=O)OCc1ccc2cccc3c2c1C=C3c1ccccc1.
What is the InChIKey of (1-phenylacenaphthylen-3-yl)methyl acetate?
The InChIKey is SNXTXHQUHXKWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-14(22)23-13-17-11-10-16-8-5-9-18-19(12-20(17)21(16)18)15-6-3-2-4-7-15/h2-12H,13H2,1H3.
What are the key properties of (1-phenylacenaphthylen-3-yl)methyl acetate?
(1-phenylacenaphthylen-3-yl)methyl acetate has a molecular weight of 300.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylacenaphthylen-3-yl)methyl acetate is sourced from PubChem (CID 22172396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).