1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one

C22H25BrN4O4 — CID 10413231

About 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one

1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one (PubChem CID 10413231) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one
• PubChem CID: 10413231
• Molecular Formula: C22H25BrN4O4
• Molecular Weight: 489.37 g/mol
• Exact Mass: 488.11
• IUPAC Name: 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O
• InChI: InChI=1S/C22H25BrN4O4/c1-14(2)13-18(28)17-9-10-19(20(23)21(17)29)31-12-4-3-11-30-16-7-5-15(6-8-16)22-24-26-27-25-22/h5-10,14,29H,3-4,11-13H2,1-2H3,(H,24,25,26,27)
• InChIKey: OGRBIYLJRMIQJY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.37
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?

The IUPAC name of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one (CID 10413231) is 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?

The canonical SMILES for 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O.

What is the InChIKey of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?

The InChIKey is OGRBIYLJRMIQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-14(2)13-18(28)17-9-10-19(20(23)21(17)29)31-12-4-3-11-30-16-7-5-15(6-8-16)22-24-26-27-25-22/h5-10,14,29H,3-4,11-13H2,1-2H3,(H,24,25,26,27).

What are the key properties of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?

1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 489.37 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 10413231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).