N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide

C27H25BrN2O4 — CID 130472842

About N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide

N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide (PubChem CID 130472842) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
• PubChem CID: 130472842
• Molecular Formula: C27H25BrN2O4
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.10
• IUPAC Name: N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
• SMILES: CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)c(Br)c3)oc2c1
• InChI: InChI=1S/C27H25BrN2O4/c1-16(29-17(2)31)19-8-10-24-26(13-19)34-27(30-24)20-9-11-25(23(28)12-20)33-22-5-3-4-21(14-22)32-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,29,31)
• InChIKey: ZLFHFAJTFYUDGE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide?

The IUPAC name of N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide (CID 130472842) is N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide.

What is the SMILES notation for N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide?

The canonical SMILES for N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide is CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)c(Br)c3)oc2c1.

What is the InChIKey of N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide?

The InChIKey is ZLFHFAJTFYUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-16(29-17(2)31)19-8-10-24-26(13-19)34-27(30-24)20-9-11-25(23(28)12-20)33-22-5-3-4-21(14-22)32-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,29,31).

What are the key properties of N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide?

N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide has a molecular weight of 521.41 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-bromo-4-[3-(cyclopropylmethoxy)phenoxy]phenyl]-1,3-benzoxazol-6-yl]ethyl]acetamide is sourced from PubChem (CID 130472842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).