N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide

C21H13BrCl2N2O3 — CID 17117236

IUPACN-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C21H13BrCl2N2O3/c22-12-5-7-15(23)14(9-12)21-26-17-10-13(6-8-19(17)29-21)25-20(27)11-28-18-4-2-1-3-16(18)24/h1-10H,11H2,(H,25,27)
InChIKeyQMCNUTJNQHWFCG-UHFFFAOYSA-N
MW492.16 g/mol
LogP6.58
Rot. Bonds5

About N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide (PubChem CID 17117236) has the molecular formula C21H13BrCl2N2O3 and a molecular weight of 492.16 g/mol. Its IUPAC name is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide
PubChem CID17117236
Molecular FormulaC21H13BrCl2N2O3
Molecular Weight492.16 g/mol
Exact Mass489.95
IUPAC NameN-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
InChIInChI=1S/C21H13BrCl2N2O3/c22-12-5-7-15(23)14(9-12)21-26-17-10-13(6-8-19(17)29-21)25-20(27)11-28-18-4-2-1-3-16(18)24/h1-10H,11H2,(H,25,27)
InChIKeyQMCNUTJNQHWFCG-UHFFFAOYSA-N
XLogP6.58
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 56.58
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-(2,4-dichloro-6-methylphenoxy)acetamide
CID 43914820
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 23939099
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 4008641
N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 17110548
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2-methylphenoxy)acetamide
CID 21213263
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 21214904
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1323035
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 17110936
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 21214903
5-bromo-2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23821250
3-bromo-N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
CID 3117294

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide?
The IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide (CID 17117236) is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide.
What is the SMILES notation for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide?
The canonical SMILES for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide is O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1.
What is the InChIKey of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide?
The InChIKey is QMCNUTJNQHWFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrCl2N2O3/c22-12-5-7-15(23)14(9-12)21-26-17-10-13(6-8-19(17)29-21)25-20(27)11-28-18-4-2-1-3-16(18)24/h1-10H,11H2,(H,25,27).
What are the key properties of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide?
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(2-chlorophenoxy)acetamide has a molecular weight of 492.16 g/mol, XLogP of 6.58, 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-chlorophenoxy)acetamide is sourced from PubChem (CID 17117236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).