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

C24H18Cl3N5O4 — CID 58502174

IUPACbenzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(C(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C24H18Cl3N5O4/c1-2-30(23(34)32-24(35)31(28-29-32)21-18(25)9-6-10-19(21)26)16-11-12-17(20(27)13-16)22(33)36-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3
InChIKeyWHPJJXOKJLDSBP-UHFFFAOYSA-N
MW546.80 g/mol
LogP5.24
Rot. Bonds6

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

benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (PubChem CID 58502174) has the molecular formula C24H18Cl3N5O4 and a molecular weight of 546.80 g/mol. Its IUPAC name is benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
PubChem CID58502174
Molecular FormulaC24H18Cl3N5O4
Molecular Weight546.80 g/mol
Exact Mass545.04
IUPAC Namebenzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(C(=O)OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C24H18Cl3N5O4/c1-2-30(23(34)32-24(35)31(28-29-32)21-18(25)9-6-10-19(21)26)16-11-12-17(20(27)13-16)22(33)36-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3
InChIKeyWHPJJXOKJLDSBP-UHFFFAOYSA-N
XLogP5.24
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate
CID 58502112
Benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
CID 58502239
Benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate
CID 58502465
Benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]benzoate
CID 123623755
Benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propylamino]-3-fluorobenzoate
CID 124034138
Benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
CID 126498919
Benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
CID 126499028
Benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate
CID 154990851
Ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
CID 3417775
(3-Oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate
CID 22328484
(3-Oxocyclohexen-1-yl) 2-chloro-4-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 22328520
Methyl 4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
CID 58501976

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The IUPAC name of benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (CID 58502174) is benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.
What is the SMILES notation for benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The canonical SMILES for benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc(C(=O)OCc2ccccc2)c(Cl)c1.
What is the InChIKey of benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The InChIKey is WHPJJXOKJLDSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N5O4/c1-2-30(23(34)32-24(35)31(28-29-32)21-18(25)9-6-10-19(21)26)16-11-12-17(20(27)13-16)22(33)36-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3.
What are the key properties of benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate has a molecular weight of 546.80 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is sourced from PubChem (CID 58502174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).