dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

C22H18O4 — CID 71312366

IUPACdibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1[2H]
InChIInChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2/i7D,8D,13D,14D
InChIKeyUCVPKAZCQPRWAY-ZZRPVTOQSA-N
MW350.41 g/mol
LogP4.40
Rot. Bonds6

About dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (PubChem CID 71312366) has the molecular formula C22H18O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
PubChem CID71312366
Molecular FormulaC22H18O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namedibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1[2H]
InChIInChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2/i7D,8D,13D,14D
InChIKeyUCVPKAZCQPRWAY-ZZRPVTOQSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The IUPAC name of dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (CID 71312366) is dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is [2H]c1c([2H])c([2H])c(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1[2H].
What is the InChIKey of dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The InChIKey is UCVPKAZCQPRWAY-ZZRPVTOQSA-N. The full InChI is InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2/i7D,8D,13D,14D.
What are the key properties of dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is sourced from PubChem (CID 71312366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).