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

C25H20ClF2N5O4 — CID 123623755

IUPACbenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate
SMILESCCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H20ClF2N5O4/c1-2-13-31(24(35)33-25(36)32(29-30-33)22-20(27)9-6-10-21(22)28)17-11-12-19(26)18(14-17)23(34)37-15-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3
InChIKeyYCJXOIUMXHWRJG-UHFFFAOYSA-N
MW527.92 g/mol
LogP4.60
Rot. Bonds7

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

benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate (PubChem CID 123623755) has the molecular formula C25H20ClF2N5O4 and a molecular weight of 527.92 g/mol. Its IUPAC name is benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate
PubChem CID123623755
Molecular FormulaC25H20ClF2N5O4
Molecular Weight527.92 g/mol
Exact Mass527.12
IUPAC Namebenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate
SMILESCCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H20ClF2N5O4/c1-2-13-31(24(35)33-25(36)32(29-30-33)22-20(27)9-6-10-21(22)28)17-11-12-19(26)18(14-17)23(34)37-15-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3
InChIKeyYCJXOIUMXHWRJG-UHFFFAOYSA-N
XLogP4.60
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 54.60
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]-propylamino]benzoate?
The IUPAC name of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate (CID 123623755) is benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate.
What is the SMILES notation for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate?
The canonical SMILES for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate is CCCN(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]-propylamino]benzoate?
The InChIKey is YCJXOIUMXHWRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O4/c1-2-13-31(24(35)33-25(36)32(29-30-33)22-20(27)9-6-10-21(22)28)17-11-12-19(26)18(14-17)23(34)37-15-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3.
What are the key properties of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate?
benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate has a molecular weight of 527.92 g/mol, XLogP of 4.60, 7 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]-propylamino]benzoate is sourced from PubChem (CID 123623755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).