benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate

C29H21F2N5O5 — CID 129076869

IUPACbenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1Oc1ccccc1
InChIInChI=1S/C29H21F2N5O5/c1-34(28(38)36-29(39)35(32-33-36)26-22(30)13-8-14-23(26)31)24-16-15-20(17-25(24)41-21-11-6-3-7-12-21)27(37)40-18-19-9-4-2-5-10-19/h2-17H,18H2,1H3
InChIKeyOJRONLFXARTABR-UHFFFAOYSA-N
MW557.51 g/mol
LogP4.96
Rot. Bonds7

About benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate

benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate (PubChem CID 129076869) has the molecular formula C29H21F2N5O5 and a molecular weight of 557.51 g/mol. Its IUPAC name is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate
PubChem CID129076869
Molecular FormulaC29H21F2N5O5
Molecular Weight557.51 g/mol
Exact Mass557.15
IUPAC Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1Oc1ccccc1
InChIInChI=1S/C29H21F2N5O5/c1-34(28(38)36-29(39)35(32-33-36)26-22(30)13-8-14-23(26)31)24-16-15-20(17-25(24)41-21-11-6-3-7-12-21)27(37)40-18-19-9-4-2-5-10-19/h2-17H,18H2,1H3
InChIKeyOJRONLFXARTABR-UHFFFAOYSA-N
XLogP4.96
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate?
The IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate (CID 129076869) is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate.
What is the SMILES notation for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate?
The canonical SMILES for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate is CN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1Oc1ccccc1.
What is the InChIKey of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate?
The InChIKey is OJRONLFXARTABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O5/c1-34(28(38)36-29(39)35(32-33-36)26-22(30)13-8-14-23(26)31)24-16-15-20(17-25(24)41-21-11-6-3-7-12-21)27(37)40-18-19-9-4-2-5-10-19/h2-17H,18H2,1H3.
What are the key properties of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate?
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate has a molecular weight of 557.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]-3-phenoxybenzoate is sourced from PubChem (CID 129076869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).