benzyl 2,3-dibenzyl-4-phenylbutanoate

C31H30O2 — CID 3938250

IUPACbenzyl 2,3-dibenzyl-4-phenylbutanoate
SMILESO=C(OCc1ccccc1)C(Cc1ccccc1)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H30O2/c32-31(33-24-28-19-11-4-12-20-28)30(23-27-17-9-3-10-18-27)29(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26/h1-20,29-30H,21-24H2
InChIKeyRNUUHVMOJLXHSB-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.69
Rot. Bonds10

About benzyl 2,3-dibenzyl-4-phenylbutanoate

benzyl 2,3-dibenzyl-4-phenylbutanoate (PubChem CID 3938250) has the molecular formula C31H30O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is benzyl 2,3-dibenzyl-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl 2,3-dibenzyl-4-phenylbutanoate
PubChem CID3938250
Molecular FormulaC31H30O2
Molecular Weight434.58 g/mol
Exact Mass434.22
IUPAC Namebenzyl 2,3-dibenzyl-4-phenylbutanoate
SMILESO=C(OCc1ccccc1)C(Cc1ccccc1)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H30O2/c32-31(33-24-28-19-11-4-12-20-28)30(23-27-17-9-3-10-18-27)29(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26/h1-20,29-30H,21-24H2
InChIKeyRNUUHVMOJLXHSB-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3-dibenzyl-4-phenylbutanoate?
The IUPAC name of benzyl 2,3-dibenzyl-4-phenylbutanoate (CID 3938250) is benzyl 2,3-dibenzyl-4-phenylbutanoate.
What is the SMILES notation for benzyl 2,3-dibenzyl-4-phenylbutanoate?
The canonical SMILES for benzyl 2,3-dibenzyl-4-phenylbutanoate is O=C(OCc1ccccc1)C(Cc1ccccc1)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl 2,3-dibenzyl-4-phenylbutanoate?
The InChIKey is RNUUHVMOJLXHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O2/c32-31(33-24-28-19-11-4-12-20-28)30(23-27-17-9-3-10-18-27)29(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26/h1-20,29-30H,21-24H2.
What are the key properties of benzyl 2,3-dibenzyl-4-phenylbutanoate?
benzyl 2,3-dibenzyl-4-phenylbutanoate has a molecular weight of 434.58 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3-dibenzyl-4-phenylbutanoate is sourced from PubChem (CID 3938250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).