[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate

C27H18O7 — CID 22982979

IUPAC[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
SMILESO=C(Oc1cccc(OC(=O)c2ccccc2)c1)Oc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C27H18O7/c28-25(19-9-3-1-4-10-19)31-21-13-7-15-23(17-21)33-27(30)34-24-16-8-14-22(18-24)32-26(29)20-11-5-2-6-12-20/h1-18H
InChIKeyWIMIZYIWTQXBFH-UHFFFAOYSA-N
MW454.43 g/mol
LogP5.70
Rot. Bonds6

About [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate

[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate (PubChem CID 22982979) has the molecular formula C27H18O7 and a molecular weight of 454.43 g/mol. Its IUPAC name is [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate.

Molecular Properties

Compound Name[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
PubChem CID22982979
Molecular FormulaC27H18O7
Molecular Weight454.43 g/mol
Exact Mass454.11
IUPAC Name[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
SMILESO=C(Oc1cccc(OC(=O)c2ccccc2)c1)Oc1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C27H18O7/c28-25(19-9-3-1-4-10-19)31-21-13-7-15-23(17-21)33-27(30)34-24-16-8-14-22(18-24)32-26(29)20-11-5-2-6-12-20/h1-18H
InChIKeyWIMIZYIWTQXBFH-UHFFFAOYSA-N
XLogP5.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
(3-ethenylphenyl) benzoate
CID 18762156
3-benzoyloxybenzenesulfonic acid
CID 14014369
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
CID 4582342
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[3-(2-methylcyclopropanecarbonyl)oxyphenyl] benzoate
CID 75426483
(3-butanoylphenyl) benzoate
CID 141249962
(3-isocyanatophenyl) benzoate
CID 88772893

Frequently Asked Questions

What is the IUPAC name of [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate?
The IUPAC name of [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate (CID 22982979) is [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate.
What is the SMILES notation for [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate?
The canonical SMILES for [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate is O=C(Oc1cccc(OC(=O)c2ccccc2)c1)Oc1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate?
The InChIKey is WIMIZYIWTQXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O7/c28-25(19-9-3-1-4-10-19)31-21-13-7-15-23(17-21)33-27(30)34-24-16-8-14-22(18-24)32-26(29)20-11-5-2-6-12-20/h1-18H.
What are the key properties of [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate?
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate has a molecular weight of 454.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate is sourced from PubChem (CID 22982979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).