6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide

C17H14BrClFN3O4 — CID 11691110

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc12
InChIInChI=1S/C17H14BrClFN3O4/c1-8-10-7-11(17(25)23-26-5-4-24)15(14(20)16(10)27-22-8)21-13-3-2-9(18)6-12(13)19/h2-3,6-7,21,24H,4-5H2,1H3,(H,23,25)
InChIKeyMCAHUWAGPMQWRK-UHFFFAOYSA-N
MW458.67 g/mol
LogP4.09
Rot. Bonds6

About 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide (PubChem CID 11691110) has the molecular formula C17H14BrClFN3O4 and a molecular weight of 458.67 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide
PubChem CID11691110
Molecular FormulaC17H14BrClFN3O4
Molecular Weight458.67 g/mol
Exact Mass456.98
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc12
InChIInChI=1S/C17H14BrClFN3O4/c1-8-10-7-11(17(25)23-26-5-4-24)15(14(20)16(10)27-22-8)21-13-3-2-9(18)6-12(13)19/h2-3,6-7,21,24H,4-5H2,1H3,(H,23,25)
InChIKeyMCAHUWAGPMQWRK-UHFFFAOYSA-N
XLogP4.09
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide (CID 11691110) is 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide is Cc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc12.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide?
The InChIKey is MCAHUWAGPMQWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN3O4/c1-8-10-7-11(17(25)23-26-5-4-24)15(14(20)16(10)27-22-8)21-13-3-2-9(18)6-12(13)19/h2-3,6-7,21,24H,4-5H2,1H3,(H,23,25).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide has a molecular weight of 458.67 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 11691110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).