2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide

C22H15Br2FN2O3 — CID 23828133

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C22H15Br2FN2O3/c1-12-8-13(23)9-16(24)21(12)29-11-20(28)26-14-6-7-19-18(10-14)27-22(30-19)15-4-2-3-5-17(15)25/h2-10H,11H2,1H3,(H,26,28)
InChIKeyONIDQGKYYSQNHP-UHFFFAOYSA-N
MW534.18 g/mol
LogP6.48
Rot. Bonds5

About 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 23828133) has the molecular formula C22H15Br2FN2O3 and a molecular weight of 534.18 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID23828133
Molecular FormulaC22H15Br2FN2O3
Molecular Weight534.18 g/mol
Exact Mass531.94
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C22H15Br2FN2O3/c1-12-8-13(23)9-16(24)21(12)29-11-20(28)26-14-6-7-19-18(10-14)27-22(30-19)15-4-2-3-5-17(15)25/h2-10H,11H2,1H3,(H,26,28)
InChIKeyONIDQGKYYSQNHP-UHFFFAOYSA-N
XLogP6.48
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.18
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 23824736
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17127644
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4634186
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 43914820
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 17163260
2-(4-methoxyphenoxy)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348668
N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 25494068
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2-methylphenoxy)acetamide
CID 21213263
N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 952231
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318807

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide (CID 23828133) is 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is ONIDQGKYYSQNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2FN2O3/c1-12-8-13(23)9-16(24)21(12)29-11-20(28)26-14-6-7-19-18(10-14)27-22(30-19)15-4-2-3-5-17(15)25/h2-10H,11H2,1H3,(H,26,28).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 534.18 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 23828133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).