2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide

C22H16BrClN2O2 — CID 3013304

IUPAC2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C22H16BrClN2O2/c23-16-5-1-14(2-6-16)11-21(27)25-18-9-10-20-19(13-18)26-22(28-20)12-15-3-7-17(24)8-4-15/h1-10,13H,11-12H2,(H,25,27)
InChIKeyMDZDTCSCWHFMIR-UHFFFAOYSA-N
MW455.74 g/mol
LogP6.02
Rot. Bonds5

About 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide

2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 3013304) has the molecular formula C22H16BrClN2O2 and a molecular weight of 455.74 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
PubChem CID3013304
Molecular FormulaC22H16BrClN2O2
Molecular Weight455.74 g/mol
Exact Mass454.01
IUPAC Name2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C22H16BrClN2O2/c23-16-5-1-14(2-6-16)11-21(27)25-18-9-10-20-19(13-18)26-22(28-20)12-15-3-7-17(24)8-4-15/h1-10,13H,11-12H2,(H,25,27)
InChIKeyMDZDTCSCWHFMIR-UHFFFAOYSA-N
XLogP6.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-(4-fluorophenyl)acetamide
CID 3013305
2-(4-chlorophenyl)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858538
2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858696
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide
CID 16729603
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(4-bromophenoxy)acetamide
CID 17163242
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
CID 54857895
2-(3,4-dichlorophenyl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 52717820
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 1365609
N-(2-benzyl-1,3-benzoxazol-5-yl)pentanamide
CID 17163174
2-(4-chlorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17163347

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide (CID 3013304) is 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide is O=C(Cc1ccc(Br)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is MDZDTCSCWHFMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O2/c23-16-5-1-14(2-6-16)11-21(27)25-18-9-10-20-19(13-18)26-22(28-20)12-15-3-7-17(24)8-4-15/h1-10,13H,11-12H2,(H,25,27).
What are the key properties of 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide?
2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 455.74 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 3013304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).