2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide

C22H16BrClN2O3 — CID 54858696

IUPAC2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C22H16BrClN2O3/c23-15-3-8-18(9-4-15)28-13-21(27)25-17-6-1-14(2-7-17)11-22-26-19-12-16(24)5-10-20(19)29-22/h1-10,12H,11,13H2,(H,25,27)
InChIKeyMFVHXAYJNFJBNB-UHFFFAOYSA-N
MW471.74 g/mol
LogP5.85
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide

2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide (PubChem CID 54858696) has the molecular formula C22H16BrClN2O3 and a molecular weight of 471.74 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
PubChem CID54858696
Molecular FormulaC22H16BrClN2O3
Molecular Weight471.74 g/mol
Exact Mass470.00
IUPAC Name2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C22H16BrClN2O3/c23-15-3-8-18(9-4-15)28-13-21(27)25-17-6-1-14(2-7-17)11-22-26-19-12-16(24)5-10-20(19)29-22/h1-10,12H,11,13H2,(H,25,27)
InChIKeyMFVHXAYJNFJBNB-UHFFFAOYSA-N
XLogP5.85
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858701
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(4-bromophenoxy)acetamide
CID 17163242
2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
CID 3013304
N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-(4-methylphenoxy)acetamide
CID 54858611
2-(4-bromophenoxy)-N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858688
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
CID 54857895
2-(3,5-dimethylphenoxy)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858831
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 46231324
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17163239
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859631
N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide
CID 54859639
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 46230595

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide (CID 54858696) is 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide is O=C(COc1ccc(Br)cc1)Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?
The InChIKey is MFVHXAYJNFJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O3/c23-15-3-8-18(9-4-15)28-13-21(27)25-17-6-1-14(2-7-17)11-22-26-19-12-16(24)5-10-20(19)29-22/h1-10,12H,11,13H2,(H,25,27).
What are the key properties of 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide?
2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide has a molecular weight of 471.74 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 54858696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).