diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate

C22H25NO5 — CID 10430042

IUPACdiethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1ccccc1Cc1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C22H25NO5/c1-3-27-20(25)22(23-16-24,21(26)28-4-2)15-19-13-9-8-12-18(19)14-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,24)
InChIKeyVUSJCUWMYSKKHY-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.43
Rot. Bonds10

About diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate

diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate (PubChem CID 10430042) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
PubChem CID10430042
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namediethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1ccccc1Cc1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C22H25NO5/c1-3-27-20(25)22(23-16-24,21(26)28-4-2)15-19-13-9-8-12-18(19)14-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,24)
InChIKeyVUSJCUWMYSKKHY-UHFFFAOYSA-N
XLogP2.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate (CID 10430042) is diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate is CCOC(=O)C(Cc1ccccc1Cc1ccccc1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate?
The InChIKey is VUSJCUWMYSKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-27-20(25)22(23-16-24,21(26)28-4-2)15-19-13-9-8-12-18(19)14-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,24).
What are the key properties of diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate?
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate has a molecular weight of 383.44 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate is sourced from PubChem (CID 10430042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).