ethyl 2,4,6-triphenylbenzoate

C27H22O2 — CID 3541567

IUPACethyl 2,4,6-triphenylbenzoate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C27H22O2/c1-2-29-27(28)26-24(21-14-8-4-9-15-21)18-23(20-12-6-3-7-13-20)19-25(26)22-16-10-5-11-17-22/h3-19H,2H2,1H3
InChIKeyWAZDJPLMHHXAAF-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.86
Rot. Bonds5

About ethyl 2,4,6-triphenylbenzoate

ethyl 2,4,6-triphenylbenzoate (PubChem CID 3541567) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 2,4,6-triphenylbenzoate.

Molecular Properties

Compound Nameethyl 2,4,6-triphenylbenzoate
PubChem CID3541567
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Nameethyl 2,4,6-triphenylbenzoate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C27H22O2/c1-2-29-27(28)26-24(21-14-8-4-9-15-21)18-23(20-12-6-3-7-13-20)19-25(26)22-16-10-5-11-17-22/h3-19H,2H2,1H3
InChIKeyWAZDJPLMHHXAAF-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-triphenylbenzoate?
The IUPAC name of ethyl 2,4,6-triphenylbenzoate (CID 3541567) is ethyl 2,4,6-triphenylbenzoate.
What is the SMILES notation for ethyl 2,4,6-triphenylbenzoate?
The canonical SMILES for ethyl 2,4,6-triphenylbenzoate is CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of ethyl 2,4,6-triphenylbenzoate?
The InChIKey is WAZDJPLMHHXAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2/c1-2-29-27(28)26-24(21-14-8-4-9-15-21)18-23(20-12-6-3-7-13-20)19-25(26)22-16-10-5-11-17-22/h3-19H,2H2,1H3.
What are the key properties of ethyl 2,4,6-triphenylbenzoate?
ethyl 2,4,6-triphenylbenzoate has a molecular weight of 378.47 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-triphenylbenzoate is sourced from PubChem (CID 3541567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).