2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate

C30H22O6 — CID 20532950

IUPAC2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
SMILESO=C(OCCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H22O6/c31-27(21-7-3-1-4-8-21)23-11-15-25(16-12-23)29(33)35-19-20-36-30(34)26-17-13-24(14-18-26)28(32)22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyFPRMQYXRBMUDOS-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.16
Rot. Bonds9

About 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate

2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate (PubChem CID 20532950) has the molecular formula C30H22O6 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate.

Molecular Properties

Compound Name2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
PubChem CID20532950
Molecular FormulaC30H22O6
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
SMILESO=C(OCCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H22O6/c31-27(21-7-3-1-4-8-21)23-11-15-25(16-12-23)29(33)35-19-20-36-30(34)26-17-13-24(14-18-26)28(32)22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyFPRMQYXRBMUDOS-UHFFFAOYSA-N
XLogP5.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-benzoyloxyethyl benzoate;ethene
CID 67969171
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
azane;2-methoxyethyl benzoate
CID 174560204
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-(aminomethoxy)ethyl benzoate
CID 89228347
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
3-benzoyloxypropanoic acid
CID 21263483
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
CID 58194625

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate?
The IUPAC name of 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate (CID 20532950) is 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate.
What is the SMILES notation for 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate?
The canonical SMILES for 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate is O=C(OCCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate?
The InChIKey is FPRMQYXRBMUDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O6/c31-27(21-7-3-1-4-8-21)23-11-15-25(16-12-23)29(33)35-19-20-36-30(34)26-17-13-24(14-18-26)28(32)22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate?
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate has a molecular weight of 478.50 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate is sourced from PubChem (CID 20532950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).