methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate

C17H14BrClFN3O2 — CID 59636535

IUPACmethyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(Br)c(N=[N+]=[N-])c(F)c1Cc1ccc(Cl)cc1C
InChIInChI=1S/C17H14BrClFN3O2/c1-8-6-11(19)5-4-10(8)7-12-13(17(24)25-3)9(2)14(18)16(15(12)20)22-23-21/h4-6H,7H2,1-3H3
InChIKeyUEXOJKYSLXUKLY-UHFFFAOYSA-N
MW426.67 g/mol
LogP6.18
Rot. Bonds4

About methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate

methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate (PubChem CID 59636535) has the molecular formula C17H14BrClFN3O2 and a molecular weight of 426.67 g/mol. Its IUPAC name is methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate
PubChem CID59636535
Molecular FormulaC17H14BrClFN3O2
Molecular Weight426.67 g/mol
Exact Mass424.99
IUPAC Namemethyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(Br)c(N=[N+]=[N-])c(F)c1Cc1ccc(Cl)cc1C
InChIInChI=1S/C17H14BrClFN3O2/c1-8-6-11(19)5-4-10(8)7-12-13(17(24)25-3)9(2)14(18)16(15(12)20)22-23-21/h4-6H,7H2,1-3H3
InChIKeyUEXOJKYSLXUKLY-UHFFFAOYSA-N
XLogP6.18
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate with MolForge

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Related Compounds

methyl 4-azido-5-bromo-2-(4-chloro-2-methylanilino)-3-fluoro-6-methylbenzoate
CID 59519380
methyl 3-(azidomethyl)-2,6-difluorobenzoate
CID 155573746
methyl 4-azido-5-bromo-2-(2,4-dichloroanilino)-3-fluorobenzoate
CID 86598636
methyl 4-azido-5-benzylsulfanyl-3-fluoro-2-[(2-fluorophenyl)methyl]benzoate
CID 147374120
methyl 4-azido-6-bromo-5,7-dimethylquinoline-3-carboxylate
CID 107577355
methyl 4-azido-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614678
methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
CID 170987173
ethyl 2-(2-azido-3,4-difluorophenyl)acetate
CID 174847097
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 4-azido-6-chloro-7-fluoroquinoline-3-carboxylate
CID 102614732
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate (CID 59636535) is methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)c(Br)c(N=[N+]=[N-])c(F)c1Cc1ccc(Cl)cc1C.
What is the InChIKey of methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate?
The InChIKey is UEXOJKYSLXUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN3O2/c1-8-6-11(19)5-4-10(8)7-12-13(17(24)25-3)9(2)14(18)16(15(12)20)22-23-21/h4-6H,7H2,1-3H3.
What are the key properties of methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate?
methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate has a molecular weight of 426.67 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 59636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).