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

C22H17BrN2O4 — CID 135625532

IUPAC2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1ccc2oc(-c3cc(NC(=O)COc4ccc(Br)cc4)ccc3O)nc2c1
InChIInChI=1S/C22H17BrN2O4/c1-13-2-9-20-18(10-13)25-22(29-20)17-11-15(5-8-19(17)26)24-21(27)12-28-16-6-3-14(23)4-7-16/h2-11,26H,12H2,1H3,(H,24,27)
InChIKeyHBVLCOUIOGVEKJ-UHFFFAOYSA-N
MW453.29 g/mol
LogP5.29
Rot. Bonds5

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

2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 135625532) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID135625532
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1ccc2oc(-c3cc(NC(=O)COc4ccc(Br)cc4)ccc3O)nc2c1
InChIInChI=1S/C22H17BrN2O4/c1-13-2-9-20-18(10-13)25-22(29-20)17-11-15(5-8-19(17)26)24-21(27)12-28-16-6-3-14(23)4-7-16/h2-11,26H,12H2,1H3,(H,24,27)
InChIKeyHBVLCOUIOGVEKJ-UHFFFAOYSA-N
XLogP5.29
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 135843357
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-(4-bromophenoxy)acetamide
CID 1362317
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135
2-(4-bromophenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241506
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 2980980
2-(4-chlorophenoxy)-N-[4-hydroxy-3-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]acetamide
CID 135654510
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 136794414
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 1327247
2-(4-methoxyphenoxy)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348668
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 3502962
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthalen-2-yloxyacetamide
CID 2281677
N-[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 136794425

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 135625532) is 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is Cc1ccc2oc(-c3cc(NC(=O)COc4ccc(Br)cc4)ccc3O)nc2c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is HBVLCOUIOGVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-13-2-9-20-18(10-13)25-22(29-20)17-11-15(5-8-19(17)26)24-21(27)12-28-16-6-3-14(23)4-7-16/h2-11,26H,12H2,1H3,(H,24,27).
What are the key properties of 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 453.29 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 135625532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).