N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

C22H14BrCl3N2O3 — CID 43914820

IUPACN-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
SMILESCc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C22H14BrCl3N2O3/c1-11-6-13(24)8-17(26)21(11)30-10-20(29)27-14-3-5-19-18(9-14)28-22(31-19)15-7-12(23)2-4-16(15)25/h2-9H,10H2,1H3,(H,27,29)
InChIKeyCFTJSMMXQFAXKH-UHFFFAOYSA-N
MW540.63 g/mol
LogP7.54
Rot. Bonds5

About N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (PubChem CID 43914820) has the molecular formula C22H14BrCl3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
PubChem CID43914820
Molecular FormulaC22H14BrCl3N2O3
Molecular Weight540.63 g/mol
Exact Mass537.93
IUPAC NameN-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
SMILESCc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C22H14BrCl3N2O3/c1-11-6-13(24)8-17(26)21(11)30-10-20(29)27-14-3-5-19-18(9-14)28-22(31-19)15-7-12(23)2-4-16(15)25/h2-9H,10H2,1H3,(H,27,29)
InChIKeyCFTJSMMXQFAXKH-UHFFFAOYSA-N
XLogP7.54
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide
CID 17117236
2-(2,4-dichloro-6-methylphenoxy)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 51447573
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 23939099
5-bromo-2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23821250
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 23828133
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 23824736
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318807
N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 23798841
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17127644

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (CID 43914820) is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The canonical SMILES for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1.
What is the InChIKey of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The InChIKey is CFTJSMMXQFAXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl3N2O3/c1-11-6-13(24)8-17(26)21(11)30-10-20(29)27-14-3-5-19-18(9-14)28-22(31-19)15-7-12(23)2-4-16(15)25/h2-9H,10H2,1H3,(H,27,29).
What are the key properties of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide has a molecular weight of 540.63 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is sourced from PubChem (CID 43914820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).