N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide

C25H22BrN5O3 — CID 10229771

About N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide

N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide (PubChem CID 10229771) has the molecular formula C25H22BrN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide
• PubChem CID: 10229771
• Molecular Formula: C25H22BrN5O3
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.09
• IUPAC Name: N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide
• SMILES: CCCCc1oc2ccccc2c1C(=O)Nc1ccc2c(Br)c(OCc3nn[nH]n3)ccc2c1
• InChI: InChI=1S/C25H22BrN5O3/c1-2-3-7-20-23(18-6-4-5-8-19(18)34-20)25(32)27-16-10-11-17-15(13-16)9-12-21(24(17)26)33-14-22-28-30-31-29-22/h4-6,8-13H,2-3,7,14H2,1H3,(H,27,32)(H,28,29,30,31)
• InChIKey: UMTYXQNPONPGCP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide?

The IUPAC name of N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide (CID 10229771) is N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide is CCCCc1oc2ccccc2c1C(=O)Nc1ccc2c(Br)c(OCc3nn[nH]n3)ccc2c1.

What is the InChIKey of N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide?

The InChIKey is UMTYXQNPONPGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3/c1-2-3-7-20-23(18-6-4-5-8-19(18)34-20)25(32)27-16-10-11-17-15(13-16)9-12-21(24(17)26)33-14-22-28-30-31-29-22/h4-6,8-13H,2-3,7,14H2,1H3,(H,27,32)(H,28,29,30,31).

What are the key properties of N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide?

N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide has a molecular weight of 520.39 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 10229771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).