methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate

C16H13BrClFN4O2 — CID 59519380

IUPACmethyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(Br)c(N=[N+]=[N-])c(F)c1Nc1ccc(Cl)cc1C
InChIInChI=1S/C16H13BrClFN4O2/c1-7-6-9(18)4-5-10(7)21-14-11(16(24)25-3)8(2)12(17)15(13(14)19)22-23-20/h4-6,21H,1-3H3
InChIKeyGUOWHRNONGYYDW-UHFFFAOYSA-N
MW427.66 g/mol
LogP6.33
Rot. Bonds4

About methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate

methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate (PubChem CID 59519380) has the molecular formula C16H13BrClFN4O2 and a molecular weight of 427.66 g/mol. Its IUPAC name is methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate
PubChem CID59519380
Molecular FormulaC16H13BrClFN4O2
Molecular Weight427.66 g/mol
Exact Mass425.99
IUPAC Namemethyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(Br)c(N=[N+]=[N-])c(F)c1Nc1ccc(Cl)cc1C
InChIInChI=1S/C16H13BrClFN4O2/c1-7-6-9(18)4-5-10(7)21-14-11(16(24)25-3)8(2)12(17)15(13(14)19)22-23-20/h4-6,21H,1-3H3
InChIKeyGUOWHRNONGYYDW-UHFFFAOYSA-N
XLogP6.33
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate (CID 59519380) is methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)c(Br)c(N=[N+]=[N-])c(F)c1Nc1ccc(Cl)cc1C.
What is the InChIKey of methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate?
The InChIKey is GUOWHRNONGYYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN4O2/c1-7-6-9(18)4-5-10(7)21-14-11(16(24)25-3)8(2)12(17)15(13(14)19)22-23-20/h4-6,21H,1-3H3.
What are the key properties of methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate?
methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate has a molecular weight of 427.66 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 59519380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).