benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate

C23H16ClF2N5O4 — CID 126498919

IUPACbenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H16ClF2N5O4/c1-29(22(33)31-23(34)30(27-28-31)20-18(25)8-5-9-19(20)26)15-10-11-17(24)16(12-15)21(32)35-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyLTCRLEVXARMDGF-UHFFFAOYSA-N
MW499.86 g/mol
LogP3.82
Rot. Bonds5

About benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate

benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate (PubChem CID 126498919) has the molecular formula C23H16ClF2N5O4 and a molecular weight of 499.86 g/mol. Its IUPAC name is benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
PubChem CID126498919
Molecular FormulaC23H16ClF2N5O4
Molecular Weight499.86 g/mol
Exact Mass499.09
IUPAC Namebenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H16ClF2N5O4/c1-29(22(33)31-23(34)30(27-28-31)20-18(25)8-5-9-19(20)26)15-10-11-17(24)16(12-15)21(32)35-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyLTCRLEVXARMDGF-UHFFFAOYSA-N
XLogP3.82
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.86
LogP ≤ 53.82
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 benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The IUPAC name of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate (CID 126498919) is benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate.
What is the SMILES notation for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The canonical SMILES for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate is CN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The InChIKey is LTCRLEVXARMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O4/c1-29(22(33)31-23(34)30(27-28-31)20-18(25)8-5-9-19(20)26)15-10-11-17(24)16(12-15)21(32)35-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate has a molecular weight of 499.86 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 126498919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).