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

C25H22Br2N2O3 — CID 17127644

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1
InChIInChI=1S/C25H22Br2N2O3/c1-14(2)16-4-6-17(7-5-16)25-29-21-12-19(8-9-22(21)32-25)28-23(30)13-31-24-15(3)10-18(26)11-20(24)27/h4-12,14H,13H2,1-3H3,(H,28,30)
InChIKeyCIYFNIVPXANPFN-UHFFFAOYSA-N
MW558.27 g/mol
LogP7.47
Rot. Bonds6

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

2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 17127644) has the molecular formula C25H22Br2N2O3 and a molecular weight of 558.27 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID17127644
Molecular FormulaC25H22Br2N2O3
Molecular Weight558.27 g/mol
Exact Mass556.00
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1
InChIInChI=1S/C25H22Br2N2O3/c1-14(2)16-4-6-17(7-5-16)25-29-21-12-19(8-9-22(21)32-25)28-23(30)13-31-24-15(3)10-18(26)11-20(24)27/h4-12,14H,13H2,1-3H3,(H,28,30)
InChIKeyCIYFNIVPXANPFN-UHFFFAOYSA-N
XLogP7.47
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 57.47
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
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4634186
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 23828133
2-(4-chlorophenoxy)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3498048
2-phenoxy-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1324569
2-(4-bromophenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241506
2-(3-methylphenoxy)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 7325875
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 43914820
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117124
N-(2-phenyl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117072
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 2980980
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117086

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide (CID 17127644) is 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is CIYFNIVPXANPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2N2O3/c1-14(2)16-4-6-17(7-5-16)25-29-21-12-19(8-9-22(21)32-25)28-23(30)13-31-24-15(3)10-18(26)11-20(24)27/h4-12,14H,13H2,1-3H3,(H,28,30).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 558.27 g/mol, XLogP of 7.47, 6 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-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 17127644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).