dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate

C19H17Cl3N5O4P — CID 129101064

IUPACdimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)c(C(=O)OP(C)C)c1
InChIInChI=1S/C19H17Cl3N5O4P/c1-4-25(11-8-9-13(20)12(10-11)17(28)31-32(2)3)18(29)27-19(30)26(23-24-27)16-14(21)6-5-7-15(16)22/h5-10H,4H2,1-3H3
InChIKeyJLFRRQGWRYBTCJ-UHFFFAOYSA-N
MW516.71 g/mol
LogP4.70
Rot. Bonds5

About dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate

dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (PubChem CID 129101064) has the molecular formula C19H17Cl3N5O4P and a molecular weight of 516.71 g/mol. Its IUPAC name is dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.

Molecular Properties

Compound Namedimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
PubChem CID129101064
Molecular FormulaC19H17Cl3N5O4P
Molecular Weight516.71 g/mol
Exact Mass515.01
IUPAC Namedimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)c(C(=O)OP(C)C)c1
InChIInChI=1S/C19H17Cl3N5O4P/c1-4-25(11-8-9-13(20)12(10-11)17(28)31-32(2)3)18(29)27-19(30)26(23-24-27)16-14(21)6-5-7-15(16)22/h5-10H,4H2,1-3H3
InChIKeyJLFRRQGWRYBTCJ-UHFFFAOYSA-N
XLogP4.70
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The IUPAC name of dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (CID 129101064) is dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.
What is the SMILES notation for dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The canonical SMILES for dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(Cl)c(C(=O)OP(C)C)c1.
What is the InChIKey of dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The InChIKey is JLFRRQGWRYBTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N5O4P/c1-4-25(11-8-9-13(20)12(10-11)17(28)31-32(2)3)18(29)27-19(30)26(23-24-27)16-14(21)6-5-7-15(16)22/h5-10H,4H2,1-3H3.
What are the key properties of dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate has a molecular weight of 516.71 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylphosphanyl 2-chloro-5-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is sourced from PubChem (CID 129101064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).