(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate

C27H18O4 — CID 10862392

IUPAC(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate
SMILESO=C(CC1(OC(=O)c2ccccc2)C(=O)c2cccc3cccc1c23)c1ccccc1
InChIInChI=1S/C27H18O4/c28-23(18-9-3-1-4-10-18)17-27(31-26(30)20-11-5-2-6-12-20)22-16-8-14-19-13-7-15-21(24(19)22)25(27)29/h1-16H,17H2
InChIKeyZVTCETWRMXHATF-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.36
Rot. Bonds5

About (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate

(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate (PubChem CID 10862392) has the molecular formula C27H18O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate.

Molecular Properties

Compound Name(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate
PubChem CID10862392
Molecular FormulaC27H18O4
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate
SMILESO=C(CC1(OC(=O)c2ccccc2)C(=O)c2cccc3cccc1c23)c1ccccc1
InChIInChI=1S/C27H18O4/c28-23(18-9-3-1-4-10-18)17-27(31-26(30)20-11-5-2-6-12-20)22-16-8-14-19-13-7-15-21(24(19)22)25(27)29/h1-16H,17H2
InChIKeyZVTCETWRMXHATF-UHFFFAOYSA-N
XLogP5.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-phenacylcyclopropyl) benzoate
CID 10660387
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
CID 139094558
2-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methylindene-1,3-dione
CID 640533
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
(1-methylcyclopropyl) benzoate
CID 14416714
2-hydroxy-2-phenacylcyclohexane-1,3-dione
CID 102358186
2-(4-methoxyphenyl)-2-phenacyl-1H-indol-3-one
CID 154722470
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
CID 102217096
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941
2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21408998
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate?
The IUPAC name of (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate (CID 10862392) is (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate.
What is the SMILES notation for (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate?
The canonical SMILES for (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate is O=C(CC1(OC(=O)c2ccccc2)C(=O)c2cccc3cccc1c23)c1ccccc1.
What is the InChIKey of (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate?
The InChIKey is ZVTCETWRMXHATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O4/c28-23(18-9-3-1-4-10-18)17-27(31-26(30)20-11-5-2-6-12-20)22-16-8-14-19-13-7-15-21(24(19)22)25(27)29/h1-16H,17H2.
What are the key properties of (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate?
(2-oxo-1-phenacylacenaphthylen-1-yl) benzoate has a molecular weight of 406.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenacylacenaphthylen-1-yl) benzoate is sourced from PubChem (CID 10862392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).