phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate

C37H26O8 — CID 3094530

IUPACphenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
SMILESO=C(COC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C37H26O8/c38-33(25-7-3-1-4-8-25)23-43-36(41)29-13-11-27(12-14-29)35(40)28-15-19-31(20-16-28)45-32-21-17-30(18-22-32)37(42)44-24-34(39)26-9-5-2-6-10-26/h1-22H,23-24H2
InChIKeyPFELTCUHOXDCAB-UHFFFAOYSA-N
MW598.61 g/mol
LogP6.79
Rot. Bonds12

About phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate

phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate (PubChem CID 3094530) has the molecular formula C37H26O8 and a molecular weight of 598.61 g/mol. Its IUPAC name is phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
PubChem CID3094530
Molecular FormulaC37H26O8
Molecular Weight598.61 g/mol
Exact Mass598.16
IUPAC Namephenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
SMILESO=C(COC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C37H26O8/c38-33(25-7-3-1-4-8-25)23-43-36(41)29-13-11-27(12-14-29)35(40)28-15-19-31(20-16-28)45-32-21-17-30(18-22-32)37(42)44-24-34(39)26-9-5-2-6-10-26/h1-22H,23-24H2
InChIKeyPFELTCUHOXDCAB-UHFFFAOYSA-N
XLogP6.79
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[2-[4-(3,4-dicyanophenoxy)phenyl]-2-oxoethyl] benzoate
CID 3876519
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
phenacyl 4-aminobenzoate
CID 781350
[2-(3-fluorophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 8676222
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
[2-oxo-2-(2-phenoxypyrimidin-5-yl)ethyl] benzoate
CID 59252378
(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
CID 3923903
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate?
The IUPAC name of phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate (CID 3094530) is phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate.
What is the SMILES notation for phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate?
The canonical SMILES for phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate is O=C(COC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate?
The InChIKey is PFELTCUHOXDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26O8/c38-33(25-7-3-1-4-8-25)23-43-36(41)29-13-11-27(12-14-29)35(40)28-15-19-31(20-16-28)45-32-21-17-30(18-22-32)37(42)44-24-34(39)26-9-5-2-6-10-26/h1-22H,23-24H2.
What are the key properties of phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate?
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate has a molecular weight of 598.61 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate is sourced from PubChem (CID 3094530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).