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

C18H15Cl2N5O4 — CID 58501976

IUPACmethyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H15Cl2N5O4/c1-3-23(12-9-7-11(8-10-12)16(26)29-2)17(27)25-18(28)24(21-22-25)15-13(19)5-4-6-14(15)20/h4-10H,3H2,1-2H3
InChIKeyKPUBYCKIWSDLIM-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.02
Rot. Bonds4

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

methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (PubChem CID 58501976) has the molecular formula C18H15Cl2N5O4 and a molecular weight of 436.26 g/mol. Its IUPAC name is methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
PubChem CID58501976
Molecular FormulaC18H15Cl2N5O4
Molecular Weight436.26 g/mol
Exact Mass435.05
IUPAC Namemethyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H15Cl2N5O4/c1-3-23(12-9-7-11(8-10-12)16(26)29-2)17(27)25-18(28)24(21-22-25)15-13(19)5-4-6-14(15)20/h4-10H,3H2,1-2H3
InChIKeyKPUBYCKIWSDLIM-UHFFFAOYSA-N
XLogP3.02
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The IUPAC name of methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (CID 58501976) is methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The canonical SMILES for methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The InChIKey is KPUBYCKIWSDLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O4/c1-3-23(12-9-7-11(8-10-12)16(26)29-2)17(27)25-18(28)24(21-22-25)15-13(19)5-4-6-14(15)20/h4-10H,3H2,1-2H3.
What are the key properties of methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate has a molecular weight of 436.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is sourced from PubChem (CID 58501976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).