methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate

C16H11F2IN2O3 — CID 118123889

IUPACmethyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)onc2c(F)c1Nc1ccc(I)c(F)c1
InChIInChI=1S/C16H11F2IN2O3/c1-7-9-6-10(16(22)23-2)14(13(18)15(9)21-24-7)20-8-3-4-12(19)11(17)5-8/h3-6,20H,1-2H3
InChIKeyPXUUXICGHWECAQ-UHFFFAOYSA-N
MW444.18 g/mol
LogP4.55
Rot. Bonds3

About methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate

methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate (PubChem CID 118123889) has the molecular formula C16H11F2IN2O3 and a molecular weight of 444.18 g/mol. Its IUPAC name is methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate
PubChem CID118123889
Molecular FormulaC16H11F2IN2O3
Molecular Weight444.18 g/mol
Exact Mass443.98
IUPAC Namemethyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)onc2c(F)c1Nc1ccc(I)c(F)c1
InChIInChI=1S/C16H11F2IN2O3/c1-7-9-6-10(16(22)23-2)14(13(18)15(9)21-24-7)20-8-3-4-12(19)11(17)5-8/h3-6,20H,1-2H3
InChIKeyPXUUXICGHWECAQ-UHFFFAOYSA-N
XLogP4.55
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.18
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate with MolForge

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Related Compounds

methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
N-(3-fluoro-4-iodophenyl)acetamide
CID 22991944
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 4-fluoro-5-(2-fluoro-4-methylanilino)-1,2,3-benzothiadiazole-6-carboxylate
CID 123285838
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 7-fluoro-6-(2-methylanilino)-1,3-benzoxazole-5-carboxylate
CID 22180105
ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate
CID 164904310
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate (CID 118123889) is methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate is COC(=O)c1cc2c(C)onc2c(F)c1Nc1ccc(I)c(F)c1.
What is the InChIKey of methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is PXUUXICGHWECAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2IN2O3/c1-7-9-6-10(16(22)23-2)14(13(18)15(9)21-24-7)20-8-3-4-12(19)11(17)5-8/h3-6,20H,1-2H3.
What are the key properties of methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate?
methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 444.18 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 118123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).