diphenyl carbonate;phenyl acetate

C21H18O5 — CID 90936233

IUPACdiphenyl carbonate;phenyl acetate
SMILESCC(=O)Oc1ccccc1.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.C8H8O2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-7(9)10-8-5-3-2-4-6-8/h1-10H;2-6H,1H3
InChIKeyPFJCPTNPNKGTGG-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.88
Rot. Bonds3

About diphenyl carbonate;phenyl acetate

diphenyl carbonate;phenyl acetate (PubChem CID 90936233) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is diphenyl carbonate;phenyl acetate.

Molecular Properties

Compound Namediphenyl carbonate;phenyl acetate
PubChem CID90936233
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Namediphenyl carbonate;phenyl acetate
SMILESCC(=O)Oc1ccccc1.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.C8H8O2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-7(9)10-8-5-3-2-4-6-8/h1-10H;2-6H,1H3
InChIKeyPFJCPTNPNKGTGG-UHFFFAOYSA-N
XLogP4.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 172788123
sodium;hydride;phenyl acetate
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CID 159251324
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CID 175488590
phenyl acetate;thiophene
CID 174909325
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CID 70517650
phenyl acetate;propan-1-ol
CID 70298210
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
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CID 67230205

Frequently Asked Questions

What is the IUPAC name of diphenyl carbonate;phenyl acetate?
The IUPAC name of diphenyl carbonate;phenyl acetate (CID 90936233) is diphenyl carbonate;phenyl acetate.
What is the SMILES notation for diphenyl carbonate;phenyl acetate?
The canonical SMILES for diphenyl carbonate;phenyl acetate is CC(=O)Oc1ccccc1.O=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenyl carbonate;phenyl acetate?
The InChIKey is PFJCPTNPNKGTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.C8H8O2/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-7(9)10-8-5-3-2-4-6-8/h1-10H;2-6H,1H3.
What are the key properties of diphenyl carbonate;phenyl acetate?
diphenyl carbonate;phenyl acetate has a molecular weight of 350.37 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl carbonate;phenyl acetate is sourced from PubChem (CID 90936233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).