N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide

C31H27BrN2O3 — CID 89403922

About N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide

N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide (PubChem CID 89403922) has the molecular formula C31H27BrN2O3 and a molecular weight of 555.47 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide
• PubChem CID: 89403922
• Molecular Formula: C31H27BrN2O3
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.12
• IUPAC Name: N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide
• SMILES: C=C(c1cc2cc(CC(=O)NC(c3ccccc3)c3ccc(Br)cc3C)ccc2o1)c1c(C)noc1C
• InChI: InChI=1S/C31H27BrN2O3/c1-18-14-25(32)11-12-26(18)31(23-8-6-5-7-9-23)33-29(35)16-22-10-13-27-24(15-22)17-28(36-27)19(2)30-20(3)34-37-21(30)4/h5-15,17,31H,2,16H2,1,3-4H3,(H,33,35)
• InChIKey: GWABMEQIUZEZRQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide?

The IUPAC name of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide (CID 89403922) is N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide.

What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide?

The canonical SMILES for N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide is C=C(c1cc2cc(CC(=O)NC(c3ccccc3)c3ccc(Br)cc3C)ccc2o1)c1c(C)noc1C.

What is the InChIKey of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide?

The InChIKey is GWABMEQIUZEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN2O3/c1-18-14-25(32)11-12-26(18)31(23-8-6-5-7-9-23)33-29(35)16-22-10-13-27-24(15-22)17-28(36-27)19(2)30-20(3)34-37-21(30)4/h5-15,17,31H,2,16H2,1,3-4H3,(H,33,35).

What are the key properties of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide?

N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide has a molecular weight of 555.47 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 89403922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).