ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate

C22H24N2O6Se2 — CID 127042577

IUPACethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCC(=O)OCC
InChIInChI=1S/C22H24N2O6Se2/c1-3-29-19(25)13-23-21(27)15-9-5-7-11-17(15)31-32-18-12-8-6-10-16(18)22(28)24-14-20(26)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNWGPNZBBOZYWST-UHFFFAOYSA-N
MW570.36 g/mol
LogP-0.45
Rot. Bonds11

About ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate

ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate (PubChem CID 127042577) has the molecular formula C22H24N2O6Se2 and a molecular weight of 570.36 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate
PubChem CID127042577
Molecular FormulaC22H24N2O6Se2
Molecular Weight570.36 g/mol
Exact Mass572.00
IUPAC Nameethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCC(=O)OCC
InChIInChI=1S/C22H24N2O6Se2/c1-3-29-19(25)13-23-21(27)15-9-5-7-11-17(15)31-32-18-12-8-6-10-16(18)22(28)24-14-20(26)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNWGPNZBBOZYWST-UHFFFAOYSA-N
XLogP-0.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate (CID 127042577) is ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate?
The InChIKey is NWGPNZBBOZYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6Se2/c1-3-29-19(25)13-23-21(27)15-9-5-7-11-17(15)31-32-18-12-8-6-10-16(18)22(28)24-14-20(26)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate?
ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate has a molecular weight of 570.36 g/mol, XLogP of -0.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]acetate is sourced from PubChem (CID 127042577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).