phenacyl anthracene-9-carboxylate

C23H16O3 — CID 3297262

IUPACphenacyl anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C23H16O3/c24-21(16-8-2-1-3-9-16)15-26-23(25)22-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)22/h1-14H,15H2
InChIKeyOAXJDEXRBILHHE-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.03
Rot. Bonds4

About phenacyl anthracene-9-carboxylate

phenacyl anthracene-9-carboxylate (PubChem CID 3297262) has the molecular formula C23H16O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is phenacyl anthracene-9-carboxylate.

Molecular Properties

Compound Namephenacyl anthracene-9-carboxylate
PubChem CID3297262
Molecular FormulaC23H16O3
Molecular Weight340.38 g/mol
Exact Mass340.11
IUPAC Namephenacyl anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C23H16O3/c24-21(16-8-2-1-3-9-16)15-26-23(25)22-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)22/h1-14H,15H2
InChIKeyOAXJDEXRBILHHE-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
[2-(2-fluorophenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786661
phenacyl 2,4,6-trihydroxybenzoate
CID 53297893
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 23876740
4-bromobutyl anthracene-9-carboxylate
CID 71345742
2-phenanthren-9-yloxy-1-phenylethanone
CID 155105601
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 2511548
phenacyl 4-aminobenzoate
CID 781350

Frequently Asked Questions

What is the IUPAC name of phenacyl anthracene-9-carboxylate?
The IUPAC name of phenacyl anthracene-9-carboxylate (CID 3297262) is phenacyl anthracene-9-carboxylate.
What is the SMILES notation for phenacyl anthracene-9-carboxylate?
The canonical SMILES for phenacyl anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of phenacyl anthracene-9-carboxylate?
The InChIKey is OAXJDEXRBILHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O3/c24-21(16-8-2-1-3-9-16)15-26-23(25)22-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)22/h1-14H,15H2.
What are the key properties of phenacyl anthracene-9-carboxylate?
phenacyl anthracene-9-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl anthracene-9-carboxylate is sourced from PubChem (CID 3297262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).