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

C19H16BrClFN3O4 — CID 86596775

IUPAC6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESC=COCCONC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C19H16BrClFN3O4/c1-3-27-6-7-28-25-19(26)13-9-12-10(2)24-29-18(12)16(22)17(13)23-15-5-4-11(20)8-14(15)21/h3-5,8-9,23H,1,6-7H2,2H3,(H,25,26)
InChIKeyNTZRVCRYSYJTOK-UHFFFAOYSA-N
MW484.71 g/mol
LogP5.26
Rot. Bonds8

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

6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide (PubChem CID 86596775) has the molecular formula C19H16BrClFN3O4 and a molecular weight of 484.71 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
PubChem CID86596775
Molecular FormulaC19H16BrClFN3O4
Molecular Weight484.71 g/mol
Exact Mass483.00
IUPAC Name6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESC=COCCONC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C19H16BrClFN3O4/c1-3-27-6-7-28-25-19(26)13-9-12-10(2)24-29-18(12)16(22)17(13)23-15-5-4-11(20)8-14(15)21/h3-5,8-9,23H,1,6-7H2,2H3,(H,25,26)
InChIKeyNTZRVCRYSYJTOK-UHFFFAOYSA-N
XLogP5.26
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide (CID 86596775) is 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide is C=COCCONC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The InChIKey is NTZRVCRYSYJTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN3O4/c1-3-27-6-7-28-25-19(26)13-9-12-10(2)24-29-18(12)16(22)17(13)23-15-5-4-11(20)8-14(15)21/h3-5,8-9,23H,1,6-7H2,2H3,(H,25,26).
What are the key properties of 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide has a molecular weight of 484.71 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 86596775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).