diphenyl oxalate;ethane

C18H22O4 — CID 162013592

IUPACdiphenyl oxalate;ethane
SMILESCC.CC.O=C(Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C14H10O4.2C2H6/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12;2*1-2/h1-10H;2*1-2H3
InChIKeyYTUOHZCISSIYBY-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.25
Rot. Bonds2

About diphenyl oxalate;ethane

diphenyl oxalate;ethane (PubChem CID 162013592) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is diphenyl oxalate;ethane.

Molecular Properties

Compound Namediphenyl oxalate;ethane
PubChem CID162013592
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namediphenyl oxalate;ethane
SMILESCC.CC.O=C(Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C14H10O4.2C2H6/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12;2*1-2/h1-10H;2*1-2H3
InChIKeyYTUOHZCISSIYBY-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-chloro 1-O-phenyl oxalate
CID 54251565
phenyl 2,3-dioxobutanoate
CID 125499632
diphenyl carbonate;ethane;molecular iodine
CID 159087497
CID 91296583
CID 91296583
phenyl 2-phenoxyprop-2-enoate
CID 141223374
ethane;methyl phenyl carbonate
CID 91113838
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
phenyl acetate;hydroiodide
CID 172788123
phenyl 2-iodoprop-2-enoate
CID 71551534
λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate
CID 118592918

Frequently Asked Questions

What is the IUPAC name of diphenyl oxalate;ethane?
The IUPAC name of diphenyl oxalate;ethane (CID 162013592) is diphenyl oxalate;ethane.
What is the SMILES notation for diphenyl oxalate;ethane?
The canonical SMILES for diphenyl oxalate;ethane is CC.CC.O=C(Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl oxalate;ethane?
The InChIKey is YTUOHZCISSIYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.2C2H6/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12;2*1-2/h1-10H;2*1-2H3.
What are the key properties of diphenyl oxalate;ethane?
diphenyl oxalate;ethane has a molecular weight of 302.37 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl oxalate;ethane is sourced from PubChem (CID 162013592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).