diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate

C14H16ClNO4 — CID 140931092

IUPACdiethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate
SMILES[2H]c1c([2H])c(Cl)c([2H])c(/N=C(\CC(=O)OCC)C(=O)OCC)c1[2H]
InChIInChI=1S/C14H16ClNO4/c1-3-19-13(17)9-12(14(18)20-4-2)16-11-7-5-6-10(15)8-11/h5-8H,3-4,9H2,1-2H3/b16-12+/i5D,6D,7D,8D
InChIKeyCRVKAJHAUYCUDQ-SVZIQPPESA-N
MW301.76 g/mol
LogP2.93
Rot. Bonds6

About diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate

diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate (PubChem CID 140931092) has the molecular formula C14H16ClNO4 and a molecular weight of 301.76 g/mol. Its IUPAC name is diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate.

Molecular Properties

Compound Namediethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate
PubChem CID140931092
Molecular FormulaC14H16ClNO4
Molecular Weight301.76 g/mol
Exact Mass301.10
IUPAC Namediethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate
SMILES[2H]c1c([2H])c(Cl)c([2H])c(/N=C(\CC(=O)OCC)C(=O)OCC)c1[2H]
InChIInChI=1S/C14H16ClNO4/c1-3-19-13(17)9-12(14(18)20-4-2)16-11-7-5-6-10(15)8-11/h5-8H,3-4,9H2,1-2H3/b16-12+/i5D,6D,7D,8D
InChIKeyCRVKAJHAUYCUDQ-SVZIQPPESA-N
XLogP2.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate?
The IUPAC name of diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate (CID 140931092) is diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate.
What is the SMILES notation for diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate?
The canonical SMILES for diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate is [2H]c1c([2H])c(Cl)c([2H])c(/N=C(\CC(=O)OCC)C(=O)OCC)c1[2H].
What is the InChIKey of diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate?
The InChIKey is CRVKAJHAUYCUDQ-SVZIQPPESA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-19-13(17)9-12(14(18)20-4-2)16-11-7-5-6-10(15)8-11/h5-8H,3-4,9H2,1-2H3/b16-12+/i5D,6D,7D,8D.
What are the key properties of diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate?
diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate has a molecular weight of 301.76 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-chloro-2,4,5,6-tetradeuteriophenyl)iminobutanedioate is sourced from PubChem (CID 140931092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).