[4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate

C32H38NO7PSSe — CID 170556125

IUPAC[4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C3=C([Se]c4ccccc4)CCP(=O)(OCC)O3)cc2)cc1
InChIInChI=1S/C32H38NO7PSSe/c1-4-21-33(22-5-2)42(36,37)28-18-16-27(17-19-28)32(34)38-24-25-12-14-26(15-13-25)31-30(43-29-10-8-7-9-11-29)20-23-41(35,40-31)39-6-3/h7-19H,4-6,20-24H2,1-3H3
InChIKeyLRJUKLZVXWPWJZ-UHFFFAOYSA-N
MW690.66 g/mol
LogP6.20
Rot. Bonds14

About [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate

[4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate (PubChem CID 170556125) has the molecular formula C32H38NO7PSSe and a molecular weight of 690.66 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate
PubChem CID170556125
Molecular FormulaC32H38NO7PSSe
Molecular Weight690.66 g/mol
Exact Mass691.13
IUPAC Name[4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C3=C([Se]c4ccccc4)CCP(=O)(OCC)O3)cc2)cc1
InChIInChI=1S/C32H38NO7PSSe/c1-4-21-33(22-5-2)42(36,37)28-18-16-27(17-19-28)32(34)38-24-25-12-14-26(15-13-25)31-30(43-29-10-8-7-9-11-29)20-23-41(35,40-31)39-6-3/h7-19H,4-6,20-24H2,1-3H3
InChIKeyLRJUKLZVXWPWJZ-UHFFFAOYSA-N
XLogP6.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate (CID 170556125) is [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C3=C([Se]c4ccccc4)CCP(=O)(OCC)O3)cc2)cc1.
What is the InChIKey of [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate?
The InChIKey is LRJUKLZVXWPWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO7PSSe/c1-4-21-33(22-5-2)42(36,37)28-18-16-27(17-19-28)32(34)38-24-25-12-14-26(15-13-25)31-30(43-29-10-8-7-9-11-29)20-23-41(35,40-31)39-6-3/h7-19H,4-6,20-24H2,1-3H3.
What are the key properties of [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate?
[4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate has a molecular weight of 690.66 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxo-5-phenylselanyl-3,4-dihydro-1,2λ5-oxaphosphinin-6-yl)phenyl]methyl 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 170556125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).