5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide

C27H21BrN2O5 — CID 17163354

About 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide

5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide (PubChem CID 17163354) has the molecular formula C27H21BrN2O5 and a molecular weight of 533.38 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
• PubChem CID: 17163354
• Molecular Formula: C27H21BrN2O5
• Molecular Weight: 533.38 g/mol
• Exact Mass: 532.06
• IUPAC Name: 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
• SMILES: COc1cc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)cc(OC)c1OC
• InChI: InChI=1S/C27H21BrN2O5/c1-32-23-12-15(13-24(33-2)25(23)34-3)27-30-21-14-16(10-11-22(21)35-27)29-26(31)19-8-4-7-18-17(19)6-5-9-20(18)28/h4-14H,1-3H3,(H,29,31)
• InChIKey: CRNOMQGBRLDCNB-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide?

The IUPAC name of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide (CID 17163354) is 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide?

The canonical SMILES for 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide is COc1cc(-c2nc3cc(NC(=O)c4cccc5c(Br)cccc45)ccc3o2)cc(OC)c1OC.

What is the InChIKey of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide?

The InChIKey is CRNOMQGBRLDCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O5/c1-32-23-12-15(13-24(33-2)25(23)34-3)27-30-21-14-16(10-11-22(21)35-27)29-26(31)19-8-4-7-18-17(19)6-5-9-20(18)28/h4-14H,1-3H3,(H,29,31).

What are the key properties of 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide?

5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide has a molecular weight of 533.38 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 17163354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).