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

C22H23N5O3 — CID 14458188

IUPAC2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
SMILESCCCc1c(COc2ccc(Cc3nnnn3CC#N)cc2)ccc(C(C)=O)c1O
InChIInChI=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
InChIKeyMNLJILZTQWLBQV-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.23
Rot. Bonds9

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 Name2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
PubChem CID14458188
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
SMILESCCCc1c(COc2ccc(Cc3nnnn3CC#N)cc2)ccc(C(C)=O)c1O
InChIInChI=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
InChIKeyMNLJILZTQWLBQV-UHFFFAOYSA-N
XLogP3.23
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).