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

C20H18BrClFN3O4 — CID 89353126

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide
SMILESC=CCOCCONC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H18BrClFN3O4/c1-3-6-28-7-8-29-26-20(27)14-10-13-11(2)25-30-19(13)17(23)18(14)24-16-5-4-12(21)9-15(16)22/h3-5,9-10,24H,1,6-8H2,2H3,(H,26,27)
InChIKeyKFZYGGXCUGPLPQ-UHFFFAOYSA-N
MW498.74 g/mol
LogP5.30
Rot. Bonds9

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

6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide (PubChem CID 89353126) has the molecular formula C20H18BrClFN3O4 and a molecular weight of 498.74 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide
PubChem CID89353126
Molecular FormulaC20H18BrClFN3O4
Molecular Weight498.74 g/mol
Exact Mass497.02
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide
SMILESC=CCOCCONC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H18BrClFN3O4/c1-3-6-28-7-8-29-26-20(27)14-10-13-11(2)25-30-19(13)17(23)18(14)24-16-5-4-12(21)9-15(16)22/h3-5,9-10,24H,1,6-8H2,2H3,(H,26,27)
InChIKeyKFZYGGXCUGPLPQ-UHFFFAOYSA-N
XLogP5.30
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-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)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide (CID 89353126) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide is C=CCOCCONC(=O)c1cc2c(C)noc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide?
The InChIKey is KFZYGGXCUGPLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFN3O4/c1-3-6-28-7-8-29-26-20(27)14-10-13-11(2)25-30-19(13)17(23)18(14)24-16-5-4-12(21)9-15(16)22/h3-5,9-10,24H,1,6-8H2,2H3,(H,26,27).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide has a molecular weight of 498.74 g/mol, XLogP of 5.30, 9 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)-7-fluoro-3-methyl-N-(2-prop-2-enoxyethoxy)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 89353126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).