methyl 3,3,3-triphenylpropanoate

C22H20O2 — CID 10236650

IUPACmethyl 3,3,3-triphenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2/c1-24-21(23)17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3
InChIKeyMWYBBHBEIYTHSM-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.58
Rot. Bonds5

About methyl 3,3,3-triphenylpropanoate

methyl 3,3,3-triphenylpropanoate (PubChem CID 10236650) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 3,3,3-triphenylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-triphenylpropanoate
PubChem CID10236650
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Namemethyl 3,3,3-triphenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2/c1-24-21(23)17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3
InChIKeyMWYBBHBEIYTHSM-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-triphenylpropanoate?
The IUPAC name of methyl 3,3,3-triphenylpropanoate (CID 10236650) is methyl 3,3,3-triphenylpropanoate.
What is the SMILES notation for methyl 3,3,3-triphenylpropanoate?
The canonical SMILES for methyl 3,3,3-triphenylpropanoate is COC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3,3,3-triphenylpropanoate?
The InChIKey is MWYBBHBEIYTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c1-24-21(23)17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3.
What are the key properties of methyl 3,3,3-triphenylpropanoate?
methyl 3,3,3-triphenylpropanoate has a molecular weight of 316.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-triphenylpropanoate is sourced from PubChem (CID 10236650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).