2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile

C22H23N5O3 — CID 14458188

About 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile

2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile (PubChem CID 14458188) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
• PubChem CID: 14458188
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
• SMILES: CCCc1c(COc2ccc(Cc3nnnn3CC#N)cc2)ccc(C(C)=O)c1O
• InChI: InChI=1S/C22H23N5O3/c1-3-4-20-17(7-10-19(15(2)28)22(20)29)14-30-18-8-5-16(6-9-18)13-21-24-25-26-27(21)12-11-23/h5-10,29H,3-4,12-14H2,1-2H3
• InChIKey: MNLJILZTQWLBQV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 113.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile?

The IUPAC name of 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile (CID 14458188) is 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile is CCCc1c(COc2ccc(Cc3nnnn3CC#N)cc2)ccc(C(C)=O)c1O.

What is the InChIKey of 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile?

The InChIKey is MNLJILZTQWLBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-4-20-17(7-10-19(15(2)28)22(20)29)14-30-18-8-5-16(6-9-18)13-21-24-25-26-27(21)12-11-23/h5-10,29H,3-4,12-14H2,1-2H3.

What are the key properties of 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile?

2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile has a molecular weight of 405.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile is sourced from PubChem (CID 14458188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).